(3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide

C27H37N3O4S — CID 124680166

IUPAC(3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CCCC[C@@H]3C)c3ccccc32)c(C)c1C
InChIInChI=1S/C27H37N3O4S/c1-19-10-7-8-16-29(19)17-9-15-28-27(31)23-18-30(24-12-6-5-11-22(23)24)35(32,33)26-14-13-25(34-4)20(2)21(26)3/h5-6,11-14,19,23H,7-10,15-18H2,1-4H3,(H,28,31)/t19-,23+/m0/s1
InChIKeyGHACYOPTHMIAQJ-WMZHIEFXSA-N
MW499.68 g/mol
LogP3.99
Rot. Bonds8

About (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide

(3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide (PubChem CID 124680166) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide
PubChem CID124680166
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Name(3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CCCC[C@@H]3C)c3ccccc32)c(C)c1C
InChIInChI=1S/C27H37N3O4S/c1-19-10-7-8-16-29(19)17-9-15-28-27(31)23-18-30(24-12-6-5-11-22(23)24)35(32,33)26-14-13-25(34-4)20(2)21(26)3/h5-6,11-14,19,23H,7-10,15-18H2,1-4H3,(H,28,31)/t19-,23+/m0/s1
InChIKeyGHACYOPTHMIAQJ-WMZHIEFXSA-N
XLogP3.99
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-methoxynaphthalen-1-yl)sulfonyl-N-[3-(2-methylpiperidin-1-yl)propyl]-2,3-dihydroindole-3-carboxamide
CID 91141326
2,3,4-trimethoxy-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9472517
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111371076
1-(2,3-dimethylphenyl)-N-[4-(2-methylpiperidin-1-yl)butyl]-5-oxopyrrolidine-3-carboxamide
CID 55717401
N-[3-(2-methylpiperidin-1-yl)propyl]cyclopropanecarboxamide
CID 60668524
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
1-[2-(2-methylphenoxy)ethyl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 60547514
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111215431
2-(4-acetyl-2-methoxyphenoxy)-N-[4-(2-methylpiperidin-1-yl)butyl]acetamide
CID 55717369
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111200340
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111213592
2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide
CID 9473476

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide?
The IUPAC name of (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide (CID 124680166) is (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide is COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CCCC[C@@H]3C)c3ccccc32)c(C)c1C.
What is the InChIKey of (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide?
The InChIKey is GHACYOPTHMIAQJ-WMZHIEFXSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-19-10-7-8-16-29(19)17-9-15-28-27(31)23-18-30(24-12-6-5-11-22(23)24)35(32,33)26-14-13-25(34-4)20(2)21(26)3/h5-6,11-14,19,23H,7-10,15-18H2,1-4H3,(H,28,31)/t19-,23+/m0/s1.
What are the key properties of (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide?
(3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide has a molecular weight of 499.68 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methoxy-2,3-dimethylphenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-2,3-dihydroindole-3-carboxamide is sourced from PubChem (CID 124680166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).