propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate

C28H29N5O2 — CID 59425062

IUPACpropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCn4ccnc4)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H29N5O2/c1-19(2)35-28(34)31-22-9-7-21(8-10-22)27-25(17-29)24-11-6-20(12-14-32-15-13-30-18-32)16-26(24)33(27)23-4-3-5-23/h6-11,13,15-16,18-19,23H,3-5,12,14H2,1-2H3,(H,31,34)
InChIKeyATQWUSIQBGQPHT-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.30
Rot. Bonds7

About propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate

propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate (PubChem CID 59425062) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate
PubChem CID59425062
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Namepropan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCn4ccnc4)cc3n2C2CCC2)cc1
InChIInChI=1S/C28H29N5O2/c1-19(2)35-28(34)31-22-9-7-21(8-10-22)27-25(17-29)24-11-6-20(12-14-32-15-13-30-18-32)16-26(24)33(27)23-4-3-5-23/h6-11,13,15-16,18-19,23H,3-5,12,14H2,1-2H3,(H,31,34)
InChIKeyATQWUSIQBGQPHT-UHFFFAOYSA-N
XLogP6.30
TPSA84.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate with MolForge

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Related Compounds

ethyl N-[5-(pyrrol-1-ylmethyl)-1H-benzimidazol-2-yl]carbamate
CID 368640
tert-Butyl (1R)-2-(1H-indol-3-yl)-1-(4-phenyl-1H-imidazol-2-yl)-1-ethylcarbamate
CID 10179247
rac-4-[(1H-imidazol-1-yl)(1H-indol-4-yl)methyl]benzonitrile
CID 25071641
4-((1H-imidazol-1-yl)(1H-indol-5-yl)methyl)benzonitrile
CID 44408294
4-[(1H-imidazol-1-yl)(1H-indol-4-yl)methyl]benzonitrile
CID 44577913
4-[2-(Imidazol-1-ylmethyl)-6-methylindol-1-yl]benzonitrile
CID 71568443
methyl N-[6-[(5-cyano-1H-indol-3-yl)selanyl]-1H-benzimidazol-2-yl]carbamate
CID 73603019
1-[3-[1-(2-methoxyethyl)piperidin-4-yl]-1H-indol-5-yl]benzimidazole-5-carbonitrile
CID 44317164
1-[3-[[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1H-indol-5-yl]benzimidazole-5-carbonitrile
CID 15411335
methyl N-[2-[[5-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]indol-1-yl]methyl]phenyl]carbamate
CID 44355656
Tert-butyl 3-(3-cyclohexylimidazol-4-yl)indole-1-carboxylate
CID 49831038
tert-butyl 4-[5-(5-methylbenzimidazol-1-yl)-1H-indol-3-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 44316554

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate (CID 59425062) is propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2c(C#N)c3ccc(CCn4ccnc4)cc3n2C2CCC2)cc1.
What is the InChIKey of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate?
The InChIKey is ATQWUSIQBGQPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-19(2)35-28(34)31-22-9-7-21(8-10-22)27-25(17-29)24-11-6-20(12-14-32-15-13-30-18-32)16-26(24)33(27)23-4-3-5-23/h6-11,13,15-16,18-19,23H,3-5,12,14H2,1-2H3,(H,31,34).
What are the key properties of propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate?
propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[3-cyano-1-cyclobutyl-6-(2-imidazol-1-ylethyl)indol-2-yl]phenyl]carbamate is sourced from PubChem (CID 59425062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).