N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

C27H30N6O3 — CID 53340536

IUPACN-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(C(=O)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H30N6O3/c1-27(2,3)22(31-24(34)21-16-17-8-4-5-9-18(17)28-21)25(35)32-12-14-33(15-13-32)26(36)23-29-19-10-6-7-11-20(19)30-23/h4-11,16,22,28H,12-15H2,1-3H3,(H,29,30)(H,31,34)/t22-/m1/s1
InChIKeyGCEYHHVCEYGIDJ-JOCHJYFZSA-N
MW486.58 g/mol
LogP3.17
Rot. Bonds4

About N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide

N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (PubChem CID 53340536) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
PubChem CID53340536
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC NameN-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)N1CCN(C(=O)c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C27H30N6O3/c1-27(2,3)22(31-24(34)21-16-17-8-4-5-9-18(17)28-21)25(35)32-12-14-33(15-13-32)26(36)23-29-19-10-6-7-11-20(19)30-23/h4-11,16,22,28H,12-15H2,1-3H3,(H,29,30)(H,31,34)/t22-/m1/s1
InChIKeyGCEYHHVCEYGIDJ-JOCHJYFZSA-N
XLogP3.17
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

aziridin-1-yl(1H-benzimidazol-2-yl)methanone
CID 45077903
N-[(2S)-1-[[(2S)-1-(1H-benzimidazole-2-carbonyl)piperidin-2-yl]methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-5-methyl-1H-indole-2-carboxamide
CID 70233678
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
(2S)-2-amino-1-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 119767401
1H-benzimidazol-2-yl(piperidin-1-yl)methanone
CID 12620216
N-[(2S)-1-[(4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 143931521
N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 67072546
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-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(1H-benzimidazole-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 134247303
N-[3,3-dimethyl-1-[7-methyl-5-(4-phenylbenzoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxobutan-2-yl]-1H-indole-2-carboxamide
CID 91180011
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
tert-butyl 5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 67380260

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide (CID 53340536) is N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-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)N1CCN(C(=O)c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is GCEYHHVCEYGIDJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-27(2,3)22(31-24(34)21-16-17-8-4-5-9-18(17)28-21)25(35)32-12-14-33(15-13-32)26(36)23-29-19-10-6-7-11-20(19)30-23/h4-11,16,22,28H,12-15H2,1-3H3,(H,29,30)(H,31,34)/t22-/m1/s1.
What are the key properties of N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide?
N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 486.58 g/mol, XLogP of 3.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1H-benzimidazole-2-carbonyl)piperazin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 53340536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).