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

C27H31N3O — CID 137367951

IUPAC3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1
InChIInChI=1S/C27H31N3O/c1-17-13-26-23(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
InChIKeyOPAJZTORWMELQN-UHFFFAOYSA-N
MW413.57 g/mol
LogP6.10
Rot. Bonds2

About 3-(2,2-dimethyl-3,4-dihydro-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 (PubChem CID 137367951) has the molecular formula C27H31N3O and a molecular weight of 413.57 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydro-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
PubChem CID137367951
Molecular FormulaC27H31N3O
Molecular Weight413.57 g/mol
Exact Mass413.25
IUPAC Name3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc3c1CCC(C)(C)N3)cn2C1CCC(O)CC1
InChIInChI=1S/C27H31N3O/c1-17-13-26-23(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
InChIKeyOPAJZTORWMELQN-UHFFFAOYSA-N
XLogP6.10
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 137367951) is 3-(2,2-dimethyl-3,4-dihydro-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?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is 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?
The InChIKey is OPAJZTORWMELQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O/c1-17-13-26-23(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.
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-3,4-dihydro-1H-quinolin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 413.57 g/mol, XLogP of 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 137367951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).