1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile

C56H64N4O3 — CID 160899071

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC(=O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C29H34N2O2.C27H30N2O/c1-19(2)14-22-6-5-7-25(21(22)4)27-18-31(28-15-20(3)23(17-30)16-26(27)28)24-8-10-29(11-9-24)32-12-13-33-29;1-17(2)12-20-6-5-7-24(19(20)4)26-16-29(22-8-10-23(30)11-9-22)27-13-18(3)21(15-28)14-25(26)27/h5-7,15-16,18-19,24H,8-14H2,1-4H3;5-7,13-14,16-17,22H,8-12H2,1-4H3
InChIKeySPGJPQUFJSIIEY-UHFFFAOYSA-N
MW841.15 g/mol
LogP13.53
Rot. Bonds8

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile

1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile (PubChem CID 160899071) has the molecular formula C56H64N4O3 and a molecular weight of 841.15 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
PubChem CID160899071
Molecular FormulaC56H64N4O3
Molecular Weight841.15 g/mol
Exact Mass840.50
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC(=O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC2(CC1)OCCO2
InChIInChI=1S/C29H34N2O2.C27H30N2O/c1-19(2)14-22-6-5-7-25(21(22)4)27-18-31(28-15-20(3)23(17-30)16-26(27)28)24-8-10-29(11-9-24)32-12-13-33-29;1-17(2)12-20-6-5-7-24(19(20)4)26-16-29(22-8-10-23(30)11-9-22)27-13-18(3)21(15-28)14-25(26)27/h5-7,15-16,18-19,24H,8-14H2,1-4H3;5-7,13-14,16-17,22H,8-12H2,1-4H3
InChIKeySPGJPQUFJSIIEY-UHFFFAOYSA-N
XLogP13.53
TPSA92.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.15
LogP ≤ 513.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile (CID 160899071) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC(=O)CC1.Cc1cc2c(cc1C#N)c(-c1cccc(CC(C)C)c1C)cn2C1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile?
The InChIKey is SPGJPQUFJSIIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2.C27H30N2O/c1-19(2)14-22-6-5-7-25(21(22)4)27-18-31(28-15-20(3)23(17-30)16-26(27)28)24-8-10-29(11-9-24)32-12-13-33-29;1-17(2)12-20-6-5-7-24(19(20)4)26-16-29(22-8-10-23(30)11-9-22)27-13-18(3)21(15-28)14-25(26)27/h5-7,15-16,18-19,24H,8-14H2,1-4H3;5-7,13-14,16-17,22H,8-12H2,1-4H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile has a molecular weight of 841.15 g/mol, XLogP of 13.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]indole-5-carbonitrile;6-methyl-3-[2-methyl-3-(2-methylpropyl)phenyl]-1-(4-oxocyclohexyl)indole-5-carbonitrile is sourced from PubChem (CID 160899071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).