5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide

C18H17ClN4O5S — CID 39983871

IUPAC5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN4O5S/c1-29(27,28)13-3-5-15(17(10-13)23(25)26)20-6-7-21-18(24)16-9-11-8-12(19)2-4-14(11)22-16/h2-5,8-10,20,22H,6-7H2,1H3,(H,21,24)
InChIKeyBBCVDFSUDLBJCX-UHFFFAOYSA-N
MW436.88 g/mol
LogP2.97
Rot. Bonds7

About 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide

5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide (PubChem CID 39983871) has the molecular formula C18H17ClN4O5S and a molecular weight of 436.88 g/mol. Its IUPAC name is 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide
PubChem CID39983871
Molecular FormulaC18H17ClN4O5S
Molecular Weight436.88 g/mol
Exact Mass436.06
IUPAC Name5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(NCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17ClN4O5S/c1-29(27,28)13-3-5-15(17(10-13)23(25)26)20-6-7-21-18(24)16-9-11-8-12(19)2-4-14(11)22-16/h2-5,8-10,20,22H,6-7H2,1H3,(H,21,24)
InChIKeyBBCVDFSUDLBJCX-UHFFFAOYSA-N
XLogP2.97
TPSA134.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-(methylsulfamoyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 55430274
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
3-acetamido-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 24551372
2-bromo-5-fluoro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 27336507
N-methyl-5-methylsulfonyl-1H-indole-2-carboxamide
CID 175836307
N-[2-(4-chlorophenoxy)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 40677192
1-[2-(4-chloro-2-nitroanilino)ethyl]-3-methylurea
CID 122153061
2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694581
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-(propan-2-ylcarbamoylamino)benzamide
CID 46637814
2-chloro-N-[2-(4-chloro-2-nitroanilino)ethyl]benzamide
CID 2855208

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide (CID 39983871) is 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide is CS(=O)(=O)c1ccc(NCCNC(=O)c2cc3cc(Cl)ccc3[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide?
The InChIKey is BBCVDFSUDLBJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5S/c1-29(27,28)13-3-5-15(17(10-13)23(25)26)20-6-7-21-18(24)16-9-11-8-12(19)2-4-14(11)22-16/h2-5,8-10,20,22H,6-7H2,1H3,(H,21,24).
What are the key properties of 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide?
5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide has a molecular weight of 436.88 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 39983871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).