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

C30H33Cl2N5O5S — CID 69008755

IUPACN-[(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
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCN1S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H33Cl2N5O5S/c1-30(2,3)26(34-27(38)23-12-17-6-4-5-7-22(17)33-23)29(40)36-16-19-14-20(36)15-35(19)28(39)24-10-11-37(24)43(41,42)25-9-8-18(31)13-21(25)32/h4-9,12-13,19-20,24,26,33H,10-11,14-16H2,1-3H3,(H,34,38)/t19-,20-,24-,26+/m0/s1
InChIKeyMKGGCWVQQITAQS-MTJLKYKHSA-N
MW646.60 g/mol
LogP3.89
Rot. Bonds6

About 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

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 (PubChem CID 69008755) has the molecular formula C30H33Cl2N5O5S and a molecular weight of 646.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID69008755
Molecular FormulaC30H33Cl2N5O5S
Molecular Weight646.60 g/mol
Exact Mass645.16
IUPAC NameN-[(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
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCN1S(=O)(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C30H33Cl2N5O5S/c1-30(2,3)26(34-27(38)23-12-17-6-4-5-7-22(17)33-23)29(40)36-16-19-14-20(36)15-35(19)28(39)24-10-11-37(24)43(41,42)25-9-8-18(31)13-21(25)32/h4-9,12-13,19-20,24,26,33H,10-11,14-16H2,1-3H3,(H,34,38)/t19-,20-,24-,26+/m0/s1
InChIKeyMKGGCWVQQITAQS-MTJLKYKHSA-N
XLogP3.89
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[1-[(1S,4S)-5-(4-chlorobenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 134247222
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
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
N-[(2S)-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 58286586
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
N-[(2S)-1-[(1S,4S)-5-(1-benzothiophene-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 44624897

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)[C@@H]1CCN1S(=O)(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 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?
The InChIKey is MKGGCWVQQITAQS-MTJLKYKHSA-N. The full InChI is InChI=1S/C30H33Cl2N5O5S/c1-30(2,3)26(34-27(38)23-12-17-6-4-5-7-22(17)33-23)29(40)36-16-19-14-20(36)15-35(19)28(39)24-10-11-37(24)43(41,42)25-9-8-18(31)13-21(25)32/h4-9,12-13,19-20,24,26,33H,10-11,14-16H2,1-3H3,(H,34,38)/t19-,20-,24-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 646.60 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69008755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).