2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile

C28H40N4O — CID 134563559

IUPAC2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile
SMILESCC(C)C1CCC(N2CCC(N3C(=O)C(CC4CCNC4)c4cc(C#N)ccc43)CC2)CC1
InChIInChI=1S/C28H40N4O/c1-19(2)22-4-6-23(7-5-22)31-13-10-24(11-14-31)32-27-8-3-20(17-29)15-25(27)26(28(32)33)16-21-9-12-30-18-21/h3,8,15,19,21-24,26,30H,4-7,9-14,16,18H2,1-2H3
InChIKeyHQHIJRZQKJFMSG-UHFFFAOYSA-N
MW448.66 g/mol
LogP4.67
Rot. Bonds5

About 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile

2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile (PubChem CID 134563559) has the molecular formula C28H40N4O and a molecular weight of 448.66 g/mol. Its IUPAC name is 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile
PubChem CID134563559
Molecular FormulaC28H40N4O
Molecular Weight448.66 g/mol
Exact Mass448.32
IUPAC Name2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile
SMILESCC(C)C1CCC(N2CCC(N3C(=O)C(CC4CCNC4)c4cc(C#N)ccc43)CC2)CC1
InChIInChI=1S/C28H40N4O/c1-19(2)22-4-6-23(7-5-22)31-13-10-24(11-14-31)32-27-8-3-20(17-29)15-25(27)26(28(32)33)16-21-9-12-30-18-21/h3,8,15,19,21-24,26,30H,4-7,9-14,16,18H2,1-2H3
InChIKeyHQHIJRZQKJFMSG-UHFFFAOYSA-N
XLogP4.67
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile with MolForge

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Related Compounds

2-[2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]indol-3-ylidene]acetonitrile
CID 134563679
3-chloro-4-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113417453
4-[1-[(1-cyclopropylpiperidin-4-yl)amino]ethyl]benzonitrile
CID 43747068
3-methyl-2-(pyrrolidin-3-ylmethyl)benzimidazole-5-carbonitrile
CID 84629732
6-ethyl-1-oxo-3,4,4a,5-tetrahydro-2H-pyrazino[1,2-a]quinoxaline-9-carbonitrile
CID 84635970
4-[1-[4-(1,1-dioxo-1,4-thiazinan-4-yl)piperidin-1-yl]ethyl]benzonitrile
CID 75523914
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
4-acetyl-3-[(1-cyclopropylpiperidin-4-yl)amino]benzonitrile
CID 133466358
1-cyclopropyl-2-(1-cyclopropylethyl)benzimidazole-5-carbonitrile
CID 83151476
3-chloro-4-(4-propan-2-ylpiperidin-1-yl)sulfonylbenzonitrile
CID 58394684
5-cyano-2-methyl-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide
CID 80563212

Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile?
The IUPAC name of 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile (CID 134563559) is 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile.
What is the SMILES notation for 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile?
The canonical SMILES for 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile is CC(C)C1CCC(N2CCC(N3C(=O)C(CC4CCNC4)c4cc(C#N)ccc43)CC2)CC1.
What is the InChIKey of 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile?
The InChIKey is HQHIJRZQKJFMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O/c1-19(2)22-4-6-23(7-5-22)31-13-10-24(11-14-31)32-27-8-3-20(17-29)15-25(27)26(28(32)33)16-21-9-12-30-18-21/h3,8,15,19,21-24,26,30H,4-7,9-14,16,18H2,1-2H3.
What are the key properties of 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile?
2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile has a molecular weight of 448.66 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]-3-(pyrrolidin-3-ylmethyl)-3H-indole-5-carbonitrile is sourced from PubChem (CID 134563559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).