(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

C24H27N5O3S — CID 41188862

IUPAC(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
SMILESC[C@@H]1Cc2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H27N5O3S/c1-16-14-19-15-18(9-12-21(19)29(16)33(2,31)32)24(30)25-20-10-7-17(8-11-20)23-27-26-22-6-4-3-5-13-28(22)23/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,30)/t16-/m1/s1
InChIKeyVFHQCANMUQUDNX-MRXNPFEDSA-N
MW465.58 g/mol
LogP3.63
Rot. Bonds4

About (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

(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 (PubChem CID 41188862) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41188862
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name(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
SMILESC[C@@H]1Cc2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)ccc2N1S(C)(=O)=O
InChIInChI=1S/C24H27N5O3S/c1-16-14-19-15-18(9-12-21(19)29(16)33(2,31)32)24(30)25-20-10-7-17(8-11-20)23-27-26-22-6-4-3-5-13-28(22)23/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,30)/t16-/m1/s1
InChIKeyVFHQCANMUQUDNX-MRXNPFEDSA-N
XLogP3.63
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(2S)-N-[4-(azepan-1-yl)phenyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 9279034
N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]-3-methylsulfonylbenzamide
CID 25486525
(2R)-2-methyl-1-methylsulfonyl-N-pyridin-4-yl-2,3-dihydroindole-5-carboxamide
CID 27700275
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
3,4-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7941683
ethyl 4-[[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbonyl]amino]benzoate
CID 41452649
2,3-dimethyl-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]quinoxaline-6-carboxamide
CID 9170999
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
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
3,5-dichloro-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 8502914

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1Cc2cc(C(=O)Nc3ccc(-c4nnc5n4CCCCC5)cc3)ccc2N1S(C)(=O)=O.
What is the InChIKey of (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?
The InChIKey is VFHQCANMUQUDNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-16-14-19-15-18(9-12-21(19)29(16)33(2,31)32)24(30)25-20-10-7-17(8-11-20)23-27-26-22-6-4-3-5-13-28(22)23/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,25,30)/t16-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 465.58 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41188862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).