N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C32H37Cl2N5O5S — CID 44538781

IUPACN-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C32H37Cl2N5O5S/c1-32(2,3)28(36-29(40)26-13-19-7-4-5-9-25(19)35-26)31(42)39-18-22-15-23(39)17-38(22)30(41)20-8-6-12-37(16-20)45(43,44)27-11-10-21(33)14-24(27)34/h4-5,7,9-11,13-14,20,22-23,28,35H,6,8,12,15-18H2,1-3H3,(H,36,40)/t20-,22-,23-,28?/m0/s1
InChIKeySNONYNIMJAULQM-SNSLUYJLSA-N
MW674.65 g/mol
LogP4.53
Rot. Bonds6

About N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 44538781) has the molecular formula C32H37Cl2N5O5S and a molecular weight of 674.65 g/mol. Its IUPAC name is N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID44538781
Molecular FormulaC32H37Cl2N5O5S
Molecular Weight674.65 g/mol
Exact Mass673.19
IUPAC NameN-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C32H37Cl2N5O5S/c1-32(2,3)28(36-29(40)26-13-19-7-4-5-9-25(19)35-26)31(42)39-18-22-15-23(39)17-38(22)30(41)20-8-6-12-37(16-20)45(43,44)27-11-10-21(33)14-24(27)34/h4-5,7,9-11,13-14,20,22-23,28,35H,6,8,12,15-18H2,1-3H3,(H,36,40)/t20-,22-,23-,28?/m0/s1
InChIKeySNONYNIMJAULQM-SNSLUYJLSA-N
XLogP4.53
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.65
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[(2S)-1-[(1S,4S)-5-[(2S)-1-(2,4-dichlorophenyl)sulfonylazetidine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 69008755
N-[1-[(1S,4S)-5-(2,5-dichlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 134247230
N-[(2S)-1-[(1S,4S)-5-(4-chloro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 44623987
N-[(2S)-3,3-dimethyl-1-oxo-1-[(1S,4S)-5-(1-pyridin-2-ylpiperidine-4-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
CID 67072417
N-[(2S)-1-[(1S,4S)-5-[5-(3-chloro-2-pyridinyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 67072345
N-[(2R)-3,3-dimethyl-1-[(1S,4S)-5-[5-(4-methylsulfonylpiperazin-1-yl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 44624972
N-[(2S)-1-[(1R)-2-(1H-indole-2-carbonyl)-2,7-diazabicyclo[4.2.0]octan-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 70232292
6-chloro-N-[(2S)-3,3-dimethyl-1-[(1S,4S)-5-(5-methyl-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 67215569
N-[3,3-dimethyl-1-oxo-1-[(1R,4R)-5-(5-phenylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-2-yl]-1H-indole-2-carboxamide
CID 134247208
6-chloro-N-[(2S)-1-[(1S,4S)-5-(4-fluoro-1H-indole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 67072536
6-chloro-N-[(2S)-1-[(1S,4S)-5-(indolizine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 67072346
N-[(2S)-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 44624467

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 44538781) is N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is CC(C)(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is SNONYNIMJAULQM-SNSLUYJLSA-N. The full InChI is InChI=1S/C32H37Cl2N5O5S/c1-32(2,3)28(36-29(40)26-13-19-7-4-5-9-25(19)35-26)31(42)39-18-22-15-23(39)17-38(22)30(41)20-8-6-12-37(16-20)45(43,44)27-11-10-21(33)14-24(27)34/h4-5,7,9-11,13-14,20,22-23,28,35H,6,8,12,15-18H2,1-3H3,(H,36,40)/t20-,22-,23-,28?/m0/s1.
What are the key properties of N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 674.65 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1S,4S)-5-[(3S)-1-(2,4-dichlorophenyl)sulfonylpiperidine-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44538781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).