2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane

C94H122ClFN16O18S8 — CID 157382904

IUPAC2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane
SMILESCC(N)(Cc1c[nH]c2ccccc12)C(=O)O.COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1cccc2[nH]cc(CC(N)C(=O)O)c12.Cc1cccc2c(CC(N)C(=O)O)c[nH]c12.NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O.S.S.S.S.S.S.S.S
InChIInChI=1S/2C12H14N2O3.4C12H14N2O2.C11H11ClN2O2.C11H11FN2O2.8H2S/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16;1-17-8-2-3-9-7(4-10(13)12(15)16)6-14-11(9)5-8;1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16;1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;;;;;;;;/h2*2-3,5-6,10,14H,4,13H2,1H3,(H,15,16);2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-4,6,9,14H,5,13H2,1H3,(H,15,16);2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-5,7,14H,6,13H2,1H3,(H,15,16);2*1-2,4-5,9,14H,3,13H2,(H,15,16);8*1H2
InChIKeyBLCBVNQBZUMLCV-UHFFFAOYSA-N
MW2075.09 g/mol
LogP12.01
Rot. Bonds26

About 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane

2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane (PubChem CID 157382904) has the molecular formula C94H122ClFN16O18S8 and a molecular weight of 2075.09 g/mol. Its IUPAC name is 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane.

Molecular Properties

Compound Name2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane
PubChem CID157382904
Molecular FormulaC94H122ClFN16O18S8
Molecular Weight2075.09 g/mol
Exact Mass2072.66
IUPAC Name2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane
SMILESCC(N)(Cc1c[nH]c2ccccc12)C(=O)O.COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1cccc2[nH]cc(CC(N)C(=O)O)c12.Cc1cccc2c(CC(N)C(=O)O)c[nH]c12.NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O.S.S.S.S.S.S.S.S
InChIInChI=1S/2C12H14N2O3.4C12H14N2O2.C11H11ClN2O2.C11H11FN2O2.8H2S/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16;1-17-8-2-3-9-7(4-10(13)12(15)16)6-14-11(9)5-8;1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16;1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;;;;;;;;/h2*2-3,5-6,10,14H,4,13H2,1H3,(H,15,16);2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-4,6,9,14H,5,13H2,1H3,(H,15,16);2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-5,7,14H,6,13H2,1H3,(H,15,16);2*1-2,4-5,9,14H,3,13H2,(H,15,16);8*1H2
InChIKeyBLCBVNQBZUMLCV-UHFFFAOYSA-N
XLogP12.01
TPSA651.34 Ų
H-Bond Donors24
H-Bond Acceptors18
Rotatable Bonds26
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002075.09
LogP ≤ 512.01
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1018

Analyze 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane with MolForge

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Related Compounds

(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346965
2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid
CID 175346966
(2S)-2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid
CID 175665456
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
(2S)-2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;hydrate
CID 24721259
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
2-amino-3-(1H-indol-3-yl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
CID 70147213
(2S)-2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 21122035
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;hydrate
CID 18530245
2-amino-3-(5-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142449
(2R)-1-(6-fluoro-1H-indol-3-yl)propan-2-amine;4-fluoro-3-(2-methylpropyl)-1H-indole;5-fluoro-3-(2-methylpropyl)-1H-indole;methane;3-(2-methylpropyl)-1H-indole
CID 163636183
2-amino-3-(5-bromo-1H-indol-3-yl)propanoic acid;2-amino-3-(6-fluoro-1H-indol-3-yl)propanoic acid
CID 68979143

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane?
The IUPAC name of 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane (CID 157382904) is 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane.
What is the SMILES notation for 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane?
The canonical SMILES for 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane is CC(N)(Cc1c[nH]c2ccccc12)C(=O)O.COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1.COc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1.Cc1cccc2[nH]cc(CC(N)C(=O)O)c12.Cc1cccc2c(CC(N)C(=O)O)c[nH]c12.NC(Cc1c[nH]c2cc(Cl)ccc12)C(=O)O.NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O.S.S.S.S.S.S.S.S.
What is the InChIKey of 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane?
The InChIKey is BLCBVNQBZUMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H14N2O3.4C12H14N2O2.C11H11ClN2O2.C11H11FN2O2.8H2S/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16;1-17-8-2-3-9-7(4-10(13)12(15)16)6-14-11(9)5-8;1-7-2-3-9-8(5-10(13)12(15)16)6-14-11(9)4-7;1-7-3-2-4-10-11(7)8(6-14-10)5-9(13)12(15)16;1-7-3-2-4-9-8(6-14-11(7)9)5-10(13)12(15)16;1-12(13,11(15)16)6-8-7-14-10-5-3-2-4-9(8)10;12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7;12-7-1-2-10-8(4-7)6(5-14-10)3-9(13)11(15)16;;;;;;;;/h2*2-3,5-6,10,14H,4,13H2,1H3,(H,15,16);2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-4,6,9,14H,5,13H2,1H3,(H,15,16);2-4,6,10,14H,5,13H2,1H3,(H,15,16);2-5,7,14H,6,13H2,1H3,(H,15,16);2*1-2,4-5,9,14H,3,13H2,(H,15,16);8*1H2.
What are the key properties of 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane?
2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane has a molecular weight of 2075.09 g/mol, XLogP of 12.01, 26 rotatable bonds, 24 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;2-amino-3-(5-fluoro-1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)-2-methylpropanoic acid;2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methoxy-1H-indol-3-yl)propanoic acid;2-amino-3-(4-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;2-amino-3-(7-methyl-1H-indol-3-yl)propanoic acid;sulfane is sourced from PubChem (CID 157382904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).