N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide

C21H23N3O4S — CID 70836204

IUPACN-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide
SMILESCOC(C)C(CNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1)SCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-14(28-2)19(29-13-15-7-4-3-5-8-15)12-22-21(25)17-11-16-9-6-10-18(24(26)27)20(16)23-17/h3-11,14,19,23H,12-13H2,1-2H3,(H,22,25)
InChIKeyIIDPKAWCWDRTOD-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.14
Rot. Bonds9

About N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide

N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide (PubChem CID 70836204) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide
PubChem CID70836204
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide
SMILESCOC(C)C(CNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1)SCc1ccccc1
InChIInChI=1S/C21H23N3O4S/c1-14(28-2)19(29-13-15-7-4-3-5-8-15)12-22-21(25)17-11-16-9-6-10-18(24(26)27)20(16)23-17/h3-11,14,19,23H,12-13H2,1-2H3,(H,22,25)
InChIKeyIIDPKAWCWDRTOD-UHFFFAOYSA-N
XLogP4.14
TPSA97.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.14
H-Bond Donors ≤ 52
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'}

Analyze N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-butyl-7-nitro-1H-indole-2-carboxamide
CID 2823660
N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998
N-(2-benzylsulfanyl-3,3-dimethoxypropyl)-4-methyl-7-[methyl(thiophen-2-ylsulfonyl)amino]-1H-indole-2-carboxamide
CID 59135744
4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542786
ethyl 4-[2,2-dimethoxyethyl-(7-nitro-1H-indole-2-carbonyl)amino]benzoate
CID 169079731
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide
CID 170459487
2-methyl-3-[(7-methyl-1H-indole-2-carbonyl)amino]propanoic acid
CID 110834914
7-chloro-N-(2-methylpropyl)-1H-indole-2-carboxamide
CID 110848308
2,2,2-trifluoroethyl 7-nitro-1H-indole-2-carboxylate
CID 51087549
3-(1H-indole-2-carbonylamino)-2-methoxypropanoic acid
CID 114144333
(4-ethoxypiperidin-1-yl)-(7-nitro-1H-indol-2-yl)methanone
CID 51090848
3-methyl-4-[(1-oxo-2H-isoquinoline-3-carbonyl)amino]butanoic acid
CID 81064080

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide?
The IUPAC name of N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide (CID 70836204) is N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide?
The canonical SMILES for N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide is COC(C)C(CNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1)SCc1ccccc1.
What is the InChIKey of N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide?
The InChIKey is IIDPKAWCWDRTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-14(28-2)19(29-13-15-7-4-3-5-8-15)12-22-21(25)17-11-16-9-6-10-18(24(26)27)20(16)23-17/h3-11,14,19,23H,12-13H2,1-2H3,(H,22,25).
What are the key properties of N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide?
N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanyl-3-methoxybutyl)-7-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 70836204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).