N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide

C22H18N4O3S — CID 58659109

IUPACN-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccnc3)c2c1
InChIInChI=1S/C22H18N4O3S/c1-23-22(27)16-8-9-17-19(11-16)25(13-15-5-4-10-24-12-15)14-21(17)30-20-7-3-2-6-18(20)26(28)29/h2-12,14H,13H2,1H3,(H,23,27)
InChIKeyAZSMIZHXWFDYMY-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.50
Rot. Bonds6

About N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide

N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide (PubChem CID 58659109) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide.

Molecular Properties

Compound NameN-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
PubChem CID58659109
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
SMILESCNC(=O)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccnc3)c2c1
InChIInChI=1S/C22H18N4O3S/c1-23-22(27)16-8-9-17-19(11-16)25(13-15-5-4-10-24-12-15)14-21(17)30-20-7-3-2-6-18(20)26(28)29/h2-12,14H,13H2,1H3,(H,23,27)
InChIKeyAZSMIZHXWFDYMY-UHFFFAOYSA-N
XLogP4.50
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]carbamic acid
CID 154195424
N-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
N-[3-(2-aminophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indol-6-yl]propanamide
CID 89066683
2-[[1-[(3,5-difluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]amino]ethanol
CID 11633884
N-methyl-4-[methyl(pyridin-3-ylmethyl)amino]-3-nitrobenzamide
CID 133270679
1-[(3,5-difluorophenyl)methyl]-N,N-dimethyl-3-(2-nitrophenyl)sulfanylindol-6-amine;hydrochloride
CID 172755973
[1-[(3-fluorophenyl)methyl]-3-(2-nitrophenyl)sulfanylindol-6-yl]methanamine
CID 66842148
3-(2-nitrophenyl)sulfanyl-1-(pyridin-2-ylmethyl)indole
CID 66776007
tert-butyl N-methyl-N-[3-(2-nitrophenyl)sulfanyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-6-yl]carbamate
CID 66842448
(3S)-3-(1-benzyl-5-nitroindol-3-yl)-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 93120163
3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide
CID 10319087
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide?
The IUPAC name of N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide (CID 58659109) is N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide.
What is the SMILES notation for N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide?
The canonical SMILES for N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide is CNC(=O)c1ccc2c(Sc3ccccc3[N+](=O)[O-])cn(Cc3cccnc3)c2c1.
What is the InChIKey of N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide?
The InChIKey is AZSMIZHXWFDYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-23-22(27)16-8-9-17-19(11-16)25(13-15-5-4-10-24-12-15)14-21(17)30-20-7-3-2-6-18(20)26(28)29/h2-12,14H,13H2,1H3,(H,23,27).
What are the key properties of N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide?
N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide is sourced from PubChem (CID 58659109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).