3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide

C20H15N5O3S — CID 10319087

IUPAC3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide
SMILESNC(=O)c1ccc2c(Sc3ccccc3[N+](=O)[O-])c(Cc3cncnc3)[nH]c2c1
InChIInChI=1S/C20H15N5O3S/c21-20(26)13-5-6-14-15(8-13)24-16(7-12-9-22-11-23-10-12)19(14)29-18-4-2-1-3-17(18)25(27)28/h1-6,8-11,24H,7H2,(H2,21,26)
InChIKeyOFLBKUNXWJAJKG-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.71
Rot. Bonds6

About 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide

3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide (PubChem CID 10319087) has the molecular formula C20H15N5O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide
PubChem CID10319087
Molecular FormulaC20H15N5O3S
Molecular Weight405.44 g/mol
Exact Mass405.09
IUPAC Name3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide
SMILESNC(=O)c1ccc2c(Sc3ccccc3[N+](=O)[O-])c(Cc3cncnc3)[nH]c2c1
InChIInChI=1S/C20H15N5O3S/c21-20(26)13-5-6-14-15(8-13)24-16(7-12-9-22-11-23-10-12)19(14)29-18-4-2-1-3-17(18)25(27)28/h1-6,8-11,24H,7H2,(H2,21,26)
InChIKeyOFLBKUNXWJAJKG-UHFFFAOYSA-N
XLogP3.71
TPSA127.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.71
H-Bond Donors ≤ 52
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

4-(2-hydroxyphenyl)sulfanyl-3-nitrobenzamide
CID 62026502
2-(4-carbamoyl-2-nitrophenyl)sulfanylbenzoic acid
CID 5239281
N-methyl-3-(2-nitrophenyl)sulfanyl-1-(pyridin-3-ylmethyl)indole-6-carboxamide
CID 58659109
4-hydroxy-3-(2-nitrophenyl)sulfanyl-1H-quinolin-2-one
CID 54705774
4-(4-bromophenyl)sulfanyl-3-nitrobenzamide
CID 9283449
4-fluoro-6-(2-nitrophenyl)sulfanylpyrimidine
CID 115417324
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-3-nitrobenzamide
CID 135475111
3,5-difluoro-4-(2-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81285962
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
CID 27312029
4-nitro-1H-indazole-6-carboxamide
CID 171066795

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide?
The IUPAC name of 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide (CID 10319087) is 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide.
What is the SMILES notation for 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide?
The canonical SMILES for 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide is NC(=O)c1ccc2c(Sc3ccccc3[N+](=O)[O-])c(Cc3cncnc3)[nH]c2c1.
What is the InChIKey of 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide?
The InChIKey is OFLBKUNXWJAJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3S/c21-20(26)13-5-6-14-15(8-13)24-16(7-12-9-22-11-23-10-12)19(14)29-18-4-2-1-3-17(18)25(27)28/h1-6,8-11,24H,7H2,(H2,21,26).
What are the key properties of 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide?
3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide has a molecular weight of 405.44 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfanyl-2-(pyrimidin-5-ylmethyl)-1H-indole-6-carboxamide is sourced from PubChem (CID 10319087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).