(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C23H29N3O3S — CID 9279034

IUPAC(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESC[C@H]1Cc2cc(C(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C23H29N3O3S/c1-17-15-19-16-18(7-12-22(19)26(17)30(2,28)29)23(27)24-20-8-10-21(11-9-20)25-13-5-3-4-6-14-25/h7-12,16-17H,3-6,13-15H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyWNTTZIJQCFZFHU-KRWDZBQOSA-N
MW427.57 g/mol
LogP4.03
Rot. Bonds4

About (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 9279034) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID9279034
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC Name(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESC[C@H]1Cc2cc(C(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C23H29N3O3S/c1-17-15-19-16-18(7-12-22(19)26(17)30(2,28)29)23(27)24-20-8-10-21(11-9-20)25-13-5-3-4-6-14-25/h7-12,16-17H,3-6,13-15H2,1-2H3,(H,24,27)/t17-/m0/s1
InChIKeyWNTTZIJQCFZFHU-KRWDZBQOSA-N
XLogP4.03
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-methylsulfonyl-N-phenyl-2,3-dihydroindole-5-carboxamide
CID 17018183
methyl 4-[[(2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 8777219
(2R)-2-methyl-1-methylsulfonyl-N-pyridin-4-yl-2,3-dihydroindole-5-carboxamide
CID 27700275
(2R)-2-methyl-1-methylsulfonyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 41188862
N-(3,4-difluorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 51200327
(2S)-N-(3,5-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452618
ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 41452649
(2S)-N'-(cyclohexanecarbonyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 9327258
N-[4-(difluoromethoxy)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46612241
2-methyl-1-methylsulfonyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-2,3-dihydroindole-5-carboxamide
CID 46483332
(2R)-N-(3-acetylphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452658
(2R)-N-(3,5-dimethoxyphenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 33142626

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 9279034) is (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is C[C@H]1Cc2cc(C(=O)Nc3ccc(N4CCCCCC4)cc3)ccc2N1S(C)(=O)=O.
What is the InChIKey of (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is WNTTZIJQCFZFHU-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-17-15-19-16-18(7-12-22(19)26(17)30(2,28)29)23(27)24-20-8-10-21(11-9-20)25-13-5-3-4-6-14-25/h7-12,16-17H,3-6,13-15H2,1-2H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 427.57 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 9279034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).