(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole

C33H36N6O6S3 — CID 158641904

IUPAC(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
SMILESCSc1ccc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c12.CSc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12.CSc1cccc2cc[nH]c12
InChIInChI=1S/C12H13N3O4S.C12H14N2O2S.C9H9NS/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17;1-17-10-4-2-3-8-7(6-14-11(8)10)5-9(13)12(15)16;1-11-8-4-2-3-7-5-6-10-9(7)8/h2-3,5,7,14H,4,13H2,1H3,(H,16,17);2-4,6,9,14H,5,13H2,1H3,(H,15,16);2-6,10H,1H3/t7-;9-;/m00./s1
InChIKeyIAMJOPNCUUFWQX-LKJYFVHXSA-N
MW708.89 g/mol
LogP6.49
Rot. Bonds10

About (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole

(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole (PubChem CID 158641904) has the molecular formula C33H36N6O6S3 and a molecular weight of 708.89 g/mol. Its IUPAC name is (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole.

Molecular Properties

Compound Name(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
PubChem CID158641904
Molecular FormulaC33H36N6O6S3
Molecular Weight708.89 g/mol
Exact Mass708.19
IUPAC Name(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole
SMILESCSc1ccc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c12.CSc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12.CSc1cccc2cc[nH]c12
InChIInChI=1S/C12H13N3O4S.C12H14N2O2S.C9H9NS/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17;1-17-10-4-2-3-8-7(6-14-11(8)10)5-9(13)12(15)16;1-11-8-4-2-3-7-5-6-10-9(7)8/h2-3,5,7,14H,4,13H2,1H3,(H,16,17);2-4,6,9,14H,5,13H2,1H3,(H,15,16);2-6,10H,1H3/t7-;9-;/m00./s1
InChIKeyIAMJOPNCUUFWQX-LKJYFVHXSA-N
XLogP6.49
TPSA217.15 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.89
LogP ≤ 56.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473744
(2S)-2-amino-3-(7-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-hydroxy-4-nitro-1H-indol-3-yl)propanoic acid;1H-indol-7-ol
CID 158371189
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid
CID 122499498
2-amino-3-(7-fluoro-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473693
(2S)-2-amino-3-(7-methoxy-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473904
(2S)-2-amino-3-(4-amino-7-nitro-1H-indol-3-yl)propanoic acid
CID 122473852
(2S)-2-amino-3-(7-cyclopropyl-4-nitro-1H-indol-3-yl)propanoic acid
CID 122473936
2-amino-3-[7-(dipropylamino)-4-nitro-1H-indol-3-yl]propanoic acid;ethane
CID 145142548
(2S)-2-amino-3-(7-phenanthren-4-yl-1H-indol-3-yl)propanoic acid
CID 162462330
2-amino-3-(1H-indol-3-yl)propanoic acid;nitric acid
CID 67632741
2-amino-3-(1-methyl-4-methylsulfanyl-7-nitroindol-3-yl)propanoic acid
CID 122473849
2-amino-3-(7-methoxy-1H-indol-3-yl)propanoic acid;ethane
CID 145142398

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole?
The IUPAC name of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole (CID 158641904) is (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole.
What is the SMILES notation for (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole?
The canonical SMILES for (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole is CSc1ccc([N+](=O)[O-])c2c(C[C@H](N)C(=O)O)c[nH]c12.CSc1cccc2c(C[C@H](N)C(=O)O)c[nH]c12.CSc1cccc2cc[nH]c12.
What is the InChIKey of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole?
The InChIKey is IAMJOPNCUUFWQX-LKJYFVHXSA-N. The full InChI is InChI=1S/C12H13N3O4S.C12H14N2O2S.C9H9NS/c1-20-9-3-2-8(15(18)19)10-6(5-14-11(9)10)4-7(13)12(16)17;1-17-10-4-2-3-8-7(6-14-11(8)10)5-9(13)12(15)16;1-11-8-4-2-3-7-5-6-10-9(7)8/h2-3,5,7,14H,4,13H2,1H3,(H,16,17);2-4,6,9,14H,5,13H2,1H3,(H,15,16);2-6,10H,1H3/t7-;9-;/m00./s1.
What are the key properties of (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole?
(2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole has a molecular weight of 708.89 g/mol, XLogP of 6.49, 10 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(7-methylsulfanyl-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(7-methylsulfanyl-4-nitro-1H-indol-3-yl)propanoic acid;7-methylsulfanyl-1H-indole is sourced from PubChem (CID 158641904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).