3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C54H60N6O2 — CID 158547345

IUPAC3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1C=CC(C)(C)N3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1
InChIInChI=1S/C27H31N3O.C27H29N3O/c2*1-17-13-26-23(14-18(17)15-28)24(16-30(26)19-7-9-20(31)10-8-19)21-5-4-6-25-22(21)11-12-27(2,3)29-25/h4-6,13-14,16,19-20,29,31H,7-12H2,1-3H3;4-6,11-14,16,19-20,29,31H,7-10H2,1-3H3
InChIKeyHPHAPRVGOHHZNC-UHFFFAOYSA-N
MW825.11 g/mol
LogP12.28
Rot. Bonds4

About 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 158547345) has the molecular formula C54H60N6O2 and a molecular weight of 825.11 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID158547345
Molecular FormulaC54H60N6O2
Molecular Weight825.11 g/mol
Exact Mass824.48
IUPAC Name3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1C=CC(C)(C)N3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1
InChIInChI=1S/C27H31N3O.C27H29N3O/c2*1-17-13-26-23(14-18(17)15-28)24(16-30(26)19-7-9-20(31)10-8-19)21-5-4-6-25-22(21)11-12-27(2,3)29-25/h4-6,13-14,16,19-20,29,31H,7-12H2,1-3H3;4-6,11-14,16,19-20,29,31H,7-10H2,1-3H3
InChIKeyHPHAPRVGOHHZNC-UHFFFAOYSA-N
XLogP12.28
TPSA121.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.11
LogP ≤ 512.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile with MolForge

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Related Compounds

(3R,4S)-3-hydroxy-6-(1H-indol-7-yl)-2,2,4,8-tetramethyl-3,4-dihydro-1H-quinoline-5-carbonitrile
CID 53322303
3-(3-Amino-2-methylphenyl)-1-(trans-4-hydroxycyclohexyl)-6-methyl-1H-indole-5-carbonitrile
CID 130201615
3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
CID 134395087
3-(5-Amino-4-fluoro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367750
3-(3-Amino-6-fluoro-2-methylphenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367802
3-[5-Amino-4-(difluoromethyl)pyridin-3-yl]-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367914
3-(3-Amino-2-methylphenyl)-6-fluoro-1-(4-hydroxycyclohexyl)indole-5-carbonitrile
CID 137375981
3-(3-Amino-2,6-difluorophenyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137422762
3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367833
1-(4-Hydroxycyclohexyl)-6-methyl-3-(1,2,3,4-tetrahydroquinolin-5-yl)indole-5-carbonitrile
CID 137367748
3-(5-Amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367848
3-(2,3-dihydro-1H-indol-4-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
CID 137367853

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 158547345) is 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc3c1C=CC(C)(C)N3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is HPHAPRVGOHHZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O.C27H29N3O/c2*1-17-13-26-23(14-18(17)15-28)24(16-30(26)19-7-9-20(31)10-8-19)21-5-4-6-25-22(21)11-12-27(2,3)29-25/h4-6,13-14,16,19-20,29,31H,7-12H2,1-3H3;4-6,11-14,16,19-20,29,31H,7-10H2,1-3H3.
What are the key properties of 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 825.11 g/mol, XLogP of 12.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;3-(2,2-dimethyl-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 158547345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).