(2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide

C17H16N4O3S — CID 177498748

IUPAC(2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide
SMILESCNC(=O)[C@H](NSc1ccccc1[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N4O3S/c1-18-17(22)16(12-10-19-13-7-3-2-6-11(12)13)20-25-15-9-5-4-8-14(15)21(23)24/h2-10,16,19-20H,1H3,(H,18,22)/t16-/m1/s1
InChIKeyWHVPBRIBNFKJFQ-MRXNPFEDSA-N
MW356.41 g/mol
LogP3.16
Rot. Bonds6

About (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide

(2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide (PubChem CID 177498748) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide.

Molecular Properties

Compound Name(2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide
PubChem CID177498748
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name(2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide
SMILESCNC(=O)[C@H](NSc1ccccc1[N+](=O)[O-])c1c[nH]c2ccccc12
InChIInChI=1S/C17H16N4O3S/c1-18-17(22)16(12-10-19-13-7-3-2-6-11(12)13)20-25-15-9-5-4-8-14(15)21(23)24/h2-10,16,19-20H,1H3,(H,18,22)/t16-/m1/s1
InChIKeyWHVPBRIBNFKJFQ-MRXNPFEDSA-N
XLogP3.16
TPSA100.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-(1H-indol-3-yl)-N-methylacetamide
CID 83532275
(S)-1H-indol-3-yl-(2-nitrophenyl)methanol
CID 101411008
2-(1H-indol-3-yl)-2-(methylamino)acetic acid
CID 82469928
3-amino-3-(1H-indol-3-yl)-N,2-dimethylpropanamide
CID 59878227
(2R)-4-methyl-2-[(2-nitrophenyl)sulfanylamino]pentanoic acid
CID 92860184
N-[1-(1H-indol-3-yl)-2-oxopropyl]-2-methylpropanamide
CID 144559004
(2S,3S)-3-hydroxy-2-[(2-nitrophenyl)sulfanylamino]-3-phenylpropanoic acid
CID 40539757
methyl 3-(1H-indol-3-yl)-2-nitrobutanoate
CID 2853837
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
N-(2-nitrophenyl)sulfanylpropanamide
CID 134920516
1H-indol-3-yl-(4-nitrophenyl)methanol
CID 10265008
(2R)-1-(1H-indol-3-yl)-2-(2-nitrophenoxy)propan-1-one
CID 7819094

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide?
The IUPAC name of (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide (CID 177498748) is (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide.
What is the SMILES notation for (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide?
The canonical SMILES for (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide is CNC(=O)[C@H](NSc1ccccc1[N+](=O)[O-])c1c[nH]c2ccccc12.
What is the InChIKey of (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide?
The InChIKey is WHVPBRIBNFKJFQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H16N4O3S/c1-18-17(22)16(12-10-19-13-7-3-2-6-11(12)13)20-25-15-9-5-4-8-14(15)21(23)24/h2-10,16,19-20H,1H3,(H,18,22)/t16-/m1/s1.
What are the key properties of (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide?
(2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide has a molecular weight of 356.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1H-indol-3-yl)-N-methyl-2-[(2-nitrophenyl)sulfanylamino]acetamide is sourced from PubChem (CID 177498748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).