[2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate

C31H40N6O3 — CID 175103682

IUPAC[2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCCC(OC(N)=O)C4C(C)(C)C)cc(N(C)C)c3n2C)cc2ccccc21
InChIInChI=1S/C31H40N6O3/c1-8-36-22-13-10-9-12-19(22)17-24(36)28-33-21-16-20(18-23(34(5)6)26(21)35(28)7)29(38)37-15-11-14-25(40-30(32)39)27(37)31(2,3)4/h9-10,12-13,16-18,25,27H,8,11,14-15H2,1-7H3,(H2,32,39)
InChIKeyDZBPMYPJNZQCRW-UHFFFAOYSA-N
MW544.70 g/mol
LogP5.40
Rot. Bonds5

About [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate

[2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175103682) has the molecular formula C31H40N6O3 and a molecular weight of 544.70 g/mol. Its IUPAC name is [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

Compound Name[2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
PubChem CID175103682
Molecular FormulaC31H40N6O3
Molecular Weight544.70 g/mol
Exact Mass544.32
IUPAC Name[2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
SMILESCCn1c(-c2nc3cc(C(=O)N4CCCC(OC(N)=O)C4C(C)(C)C)cc(N(C)C)c3n2C)cc2ccccc21
InChIInChI=1S/C31H40N6O3/c1-8-36-22-13-10-9-12-19(22)17-24(36)28-33-21-16-20(18-23(34(5)6)26(21)35(28)7)29(38)37-15-11-14-25(40-30(32)39)27(37)31(2,3)4/h9-10,12-13,16-18,25,27H,8,11,14-15H2,1-7H3,(H2,32,39)
InChIKeyDZBPMYPJNZQCRW-UHFFFAOYSA-N
XLogP5.40
TPSA98.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.70
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703087
[1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351494
[(3R)-1-[2-(1-ethylindol-2-yl)-7-hydroxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175351492
[(3S,6R)-1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-6-methylpiperidin-3-yl] carbamate
CID 175102325
6-(3-aminopiperidine-1-carbonyl)-2-(1-ethylindol-2-yl)-3-methylbenzimidazole-4-carbonitrile
CID 122703018
tert-butyl N-[1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]-2-methylpiperidin-3-yl]carbamate
CID 175100624
[(3R)-3-aminopiperidin-1-yl]-[2-(1-ethylindol-2-yl)-1-methyl-7-(methylamino)benzimidazol-5-yl]methanone
CID 122703008
1-[2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidine-4-carboxamide
CID 122703075
(3-amino-4-ethoxypiperidin-1-yl)-[2-(1-ethylindol-2-yl)-1-methylbenzimidazol-5-yl]methanone
CID 122703052
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The IUPAC name of [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate (CID 175103682) is [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate.
What is the SMILES notation for [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The canonical SMILES for [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate is CCn1c(-c2nc3cc(C(=O)N4CCCC(OC(N)=O)C4C(C)(C)C)cc(N(C)C)c3n2C)cc2ccccc21.
What is the InChIKey of [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
The InChIKey is DZBPMYPJNZQCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O3/c1-8-36-22-13-10-9-12-19(22)17-24(36)28-33-21-16-20(18-23(34(5)6)26(21)35(28)7)29(38)37-15-11-14-25(40-30(32)39)27(37)31(2,3)4/h9-10,12-13,16-18,25,27H,8,11,14-15H2,1-7H3,(H2,32,39).
What are the key properties of [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate?
[2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 544.70 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-[7-(dimethylamino)-2-(1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175103682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).