1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile

C26H31N3O — CID 137367967

IUPAC1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(NC(C)C)c1C)cn2C1CCC(O)CC1
InChIInChI=1S/C26H31N3O/c1-16(2)28-25-7-5-6-22(18(25)4)24-15-29(20-8-10-21(30)11-9-20)26-12-17(3)19(14-27)13-23(24)26/h5-7,12-13,15-16,20-21,28,30H,8-11H2,1-4H3
InChIKeyIGDKHCGKWCNUDP-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.09
Rot. Bonds4

About 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile

1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile (PubChem CID 137367967) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile.

Molecular Properties

Compound Name1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile
PubChem CID137367967
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(NC(C)C)c1C)cn2C1CCC(O)CC1
InChIInChI=1S/C26H31N3O/c1-16(2)28-25-7-5-6-22(18(25)4)24-15-29(20-8-10-21(30)11-9-20)26-12-17(3)19(14-27)13-23(24)26/h5-7,12-13,15-16,20-21,28,30H,8-11H2,1-4H3
InChIKeyIGDKHCGKWCNUDP-UHFFFAOYSA-N
XLogP6.09
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile?
The IUPAC name of 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile (CID 137367967) is 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile.
What is the SMILES notation for 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile?
The canonical SMILES for 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(NC(C)C)c1C)cn2C1CCC(O)CC1.
What is the InChIKey of 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile?
The InChIKey is IGDKHCGKWCNUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-16(2)28-25-7-5-6-22(18(25)4)24-15-29(20-8-10-21(30)11-9-20)26-12-17(3)19(14-27)13-23(24)26/h5-7,12-13,15-16,20-21,28,30H,8-11H2,1-4H3.
What are the key properties of 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile?
1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile has a molecular weight of 401.55 g/mol, XLogP of 6.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxycyclohexyl)-6-methyl-3-[2-methyl-3-(propan-2-ylamino)phenyl]indole-5-carbonitrile is sourced from PubChem (CID 137367967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).