[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C26H26N6O3 — CID 122702958

IUPAC[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)O)C4)ccc3n2C)cc2ccc(C#N)cc21
InChIInChI=1S/C26H26N6O3/c1-3-32-22-11-16(14-27)6-7-17(22)13-23(32)24-29-20-12-18(8-9-21(20)30(24)2)25(33)31-10-4-5-19(15-31)28-26(34)35/h6-9,11-13,19,28H,3-5,10,15H2,1-2H3,(H,34,35)/t19-/m1/s1
InChIKeyPRPTYYNDQWOTIC-LJQANCHMSA-N
MW470.53 g/mol
LogP3.96
Rot. Bonds4

About [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 122702958) has the molecular formula C26H26N6O3 and a molecular weight of 470.53 g/mol. Its IUPAC name is [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
PubChem CID122702958
Molecular FormulaC26H26N6O3
Molecular Weight470.53 g/mol
Exact Mass470.21
IUPAC Name[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
SMILESCCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)O)C4)ccc3n2C)cc2ccc(C#N)cc21
InChIInChI=1S/C26H26N6O3/c1-3-32-22-11-16(14-27)6-7-17(22)13-23(32)24-29-20-12-18(8-9-21(20)30(24)2)25(33)31-10-4-5-19(15-31)28-26(34)35/h6-9,11-13,19,28H,3-5,10,15H2,1-2H3,(H,34,35)/t19-/m1/s1
InChIKeyPRPTYYNDQWOTIC-LJQANCHMSA-N
XLogP3.96
TPSA116.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid with MolForge

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Related Compounds

[(3R)-1-[2-(1-ethyl-6-methoxyindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703113
[(3R)-1-[2-[1-[(4-iodophenyl)methyl]indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355666
[(3R)-1-[1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355683
[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)-1-methylbenzimidazole-5-carbonyl]-4-methoxypiperidin-3-yl]carbamic acid
CID 135355644
tert-butyl N-[(3R)-1-[2-(1-ethyl-5-methoxypyrrolo[2,3-b]pyridin-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 118178618
[(3R)-1-[2-(1-ethylpyrrolo[3,2-b]pyridin-2-yl)-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 155433399
[1-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703171
[(3R)-1-[1-methyl-2-(9-oxa-1-azatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-2-yl)benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 135355713
tert-butyl N-[(3R)-1-[2-[1-(2-hydroxyethyl)indol-2-yl]-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamate
CID 140927583
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
[1-[2-(1-ethyl-5-fluoroindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175101015

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 122702958) is [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is CCn1c(-c2nc3cc(C(=O)N4CCC[C@@H](NC(=O)O)C4)ccc3n2C)cc2ccc(C#N)cc21.
What is the InChIKey of [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
The InChIKey is PRPTYYNDQWOTIC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26N6O3/c1-3-32-22-11-16(14-27)6-7-17(22)13-23(32)24-29-20-12-18(8-9-21(20)30(24)2)25(33)31-10-4-5-19(15-31)28-26(34)35/h6-9,11-13,19,28H,3-5,10,15H2,1-2H3,(H,34,35)/t19-/m1/s1.
What are the key properties of [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?
[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 470.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 122702958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).