3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile

C25H27N3O — CID 10200109

IUPAC3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c1CCN(C1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)C2
InChIInChI=1S/C25H27N3O/c1-29-25-4-2-3-19-16-28(12-11-21(19)25)20-8-6-18(7-9-20)23-15-27-24-10-5-17(14-26)13-22(23)24/h2-5,10,13,15,18,20,27H,6-9,11-12,16H2,1H3
InChIKeyYQSJTZPMJWLLSZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.13
Rot. Bonds3

About 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile

3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile (PubChem CID 10200109) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile
PubChem CID10200109
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c1CCN(C1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)C2
InChIInChI=1S/C25H27N3O/c1-29-25-4-2-3-19-16-28(12-11-21(19)25)20-8-6-18(7-9-20)23-15-27-24-10-5-17(14-26)13-22(23)24/h2-5,10,13,15,18,20,27H,6-9,11-12,16H2,1H3
InChIKeyYQSJTZPMJWLLSZ-UHFFFAOYSA-N
XLogP5.13
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile (CID 10200109) is 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile is COc1cccc2c1CCN(C1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)C2.
What is the InChIKey of 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
The InChIKey is YQSJTZPMJWLLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-29-25-4-2-3-19-16-28(12-11-21(19)25)20-8-6-18(7-9-20)23-15-27-24-10-5-17(14-26)13-22(23)24/h2-5,10,13,15,18,20,27H,6-9,11-12,16H2,1H3.
What are the key properties of 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile has a molecular weight of 385.51 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10200109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).