[3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one

C49H58N6O8 — CID 158371184

IUPAC[3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one
SMILESCC(=O)CCCc1c[nH]c2cc(O)c(CO)cc12.CC(=O)CCCc1c[nH]c2ccc(O)cc12.NC(Cc1c[nH]c2ccccc12)C(=O)O.NCCc1c[nH]c2ccc(CO)cc12
InChIInChI=1S/C14H17NO3.C13H15NO2.C11H12N2O2.C11H14N2O/c1-9(17)3-2-4-10-7-15-13-6-14(18)11(8-16)5-12(10)13;1-9(15)3-2-4-10-8-14-13-6-5-11(16)7-12(10)13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;12-4-3-9-6-13-11-2-1-8(7-14)5-10(9)11/h5-7,15-16,18H,2-4,8H2,1H3;5-8,14,16H,2-4H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);1-2,5-6,13-14H,3-4,7,12H2
InChIKeyGUQAJEHLLYSLDQ-UHFFFAOYSA-N
MW859.04 g/mol
LogP7.35
Rot. Bonds15

About [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one

[3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one (PubChem CID 158371184) has the molecular formula C49H58N6O8 and a molecular weight of 859.04 g/mol. Its IUPAC name is [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one.

Molecular Properties

Compound Name[3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one
PubChem CID158371184
Molecular FormulaC49H58N6O8
Molecular Weight859.04 g/mol
Exact Mass858.43
IUPAC Name[3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one
SMILESCC(=O)CCCc1c[nH]c2cc(O)c(CO)cc12.CC(=O)CCCc1c[nH]c2ccc(O)cc12.NC(Cc1c[nH]c2ccccc12)C(=O)O.NCCc1c[nH]c2ccc(CO)cc12
InChIInChI=1S/C14H17NO3.C13H15NO2.C11H12N2O2.C11H14N2O/c1-9(17)3-2-4-10-7-15-13-6-14(18)11(8-16)5-12(10)13;1-9(15)3-2-4-10-8-14-13-6-5-11(16)7-12(10)13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;12-4-3-9-6-13-11-2-1-8(7-14)5-10(9)11/h5-7,15-16,18H,2-4,8H2,1H3;5-8,14,16H,2-4H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);1-2,5-6,13-14H,3-4,7,12H2
InChIKeyGUQAJEHLLYSLDQ-UHFFFAOYSA-N
XLogP7.35
TPSA267.56 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500859.04
LogP ≤ 57.35
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Analyze [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one with MolForge

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Launch Full Analysis

Related Compounds

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CID 44572850
Tryptophan 5-hydroxytryptophan
CID 68897980
H-Thr-Tyr-Ile-Lys-Trp-Pro-Trp-Trp-Val-OH
CID 162421330
dicopper;oxidanium;bis((2S)-3-(1H-indol-3-yl)-2-[(2-oxidonaphthalen-1-yl)methylideneamino]propanoate);trihydrate
CID 168354021
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 11669032
3-[2-[bis(5-hydroxy-1H-indol-3-yl)methyl]-5-hydroxy-1H-indol-3-yl]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 53791995
2-[[(5E)-2-[(E)-2-(3,3-dimethyl-1-pentylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(3,3-dimethyl-1-pentylindol-2-ylidene)ethylidene]cyclopenten-1-yl]amino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 58079151
3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 67167105
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2R)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 67805096
3-(2-aminoethyl)-1H-indol-5-ol;2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68294453
3-(2-aminoethyl)-1H-indol-5-ol;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 68294455

Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one?
The IUPAC name of [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one (CID 158371184) is [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one.
What is the SMILES notation for [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one?
The canonical SMILES for [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one is CC(=O)CCCc1c[nH]c2cc(O)c(CO)cc12.CC(=O)CCCc1c[nH]c2ccc(O)cc12.NC(Cc1c[nH]c2ccccc12)C(=O)O.NCCc1c[nH]c2ccc(CO)cc12.
What is the InChIKey of [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one?
The InChIKey is GUQAJEHLLYSLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3.C13H15NO2.C11H12N2O2.C11H14N2O/c1-9(17)3-2-4-10-7-15-13-6-14(18)11(8-16)5-12(10)13;1-9(15)3-2-4-10-8-14-13-6-5-11(16)7-12(10)13;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;12-4-3-9-6-13-11-2-1-8(7-14)5-10(9)11/h5-7,15-16,18H,2-4,8H2,1H3;5-8,14,16H,2-4H2,1H3;1-4,6,9,13H,5,12H2,(H,14,15);1-2,5-6,13-14H,3-4,7,12H2.
What are the key properties of [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one?
[3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one has a molecular weight of 859.04 g/mol, XLogP of 7.35, 15 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoethyl)-1H-indol-5-yl]methanol;2-amino-3-(1H-indol-3-yl)propanoic acid;5-[6-hydroxy-5-(hydroxymethyl)-1H-indol-3-yl]pentan-2-one;5-(5-hydroxy-1H-indol-3-yl)pentan-2-one is sourced from PubChem (CID 158371184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).