3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile

C25H27N3O — CID 10178164

IUPAC3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile
SMILESCOc1ccc2c(c1)CN(C1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)CC2
InChIInChI=1S/C25H27N3O/c1-29-22-8-5-18-10-11-28(16-20(18)13-22)21-6-3-19(4-7-21)24-15-27-25-9-2-17(14-26)12-23(24)25/h2,5,8-9,12-13,15,19,21,27H,3-4,6-7,10-11,16H2,1H3
InChIKeyNJOFHKOATSZZIA-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.13
Rot. Bonds3

About 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile

3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile (PubChem CID 10178164) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile
PubChem CID10178164
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile
SMILESCOc1ccc2c(c1)CN(C1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)CC2
InChIInChI=1S/C25H27N3O/c1-29-22-8-5-18-10-11-28(16-20(18)13-22)21-6-3-19(4-7-21)24-15-27-25-9-2-17(14-26)12-23(24)25/h2,5,8-9,12-13,15,19,21,27H,3-4,6-7,10-11,16H2,1H3
InChIKeyNJOFHKOATSZZIA-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

Analyze 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile with MolForge

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Related Compounds

5-Methoxy-N,N-Diisopropyltryptamine
CID 151182
9-Methoxy-5,11-Dimethyl-6H-Pyrido(4,3-B)Carbazole
CID 72512
9-Methoxy-2-methylellipticinium acetate
CID 362973
Indole, 5-methoxy-3-(4-piperidylmethyl)-
CID 19027
2-(5-methoxy-1H-indol-3-yl)acetonitrile
CID 3564783
3-(9-Methoxy-5,11-dimethylpyrido(4,3-b)carbazol-6-yl)propan-1-amine
CID 425818
9-Methoxy-2,5,11-trimethyl-6H-pyrido(4,3-b)carbazolium iodide
CID 3086380
5-Methoxy-3-{4-[4-(4-methoxy-phenyl)-piperazin-1-yl]-butyl}-1H-indole
CID 9800737
5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-(isoquinolin-6-yl)pyridine-2-carbonitrile
CID 23647570
(2E)-3-{3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-5-(isoquinolin-6-yl)pyridin-4-yl}prop-2-enenitrile
CID 23647576
9-methoxy-11H-pyrido[4,3-a]carbazole-6-carbonitrile
CID 77105816
1,9-dimethoxy-11H-pyrido[4,3-a]carbazole-6-carbonitrile
CID 77105818

Frequently Asked Questions

What is the IUPAC name of 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile (CID 10178164) is 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile is COc1ccc2c(c1)CN(C1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)CC2.
What is the InChIKey of 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
The InChIKey is NJOFHKOATSZZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c1-29-22-8-5-18-10-11-28(16-20(18)13-22)21-6-3-19(4-7-21)24-15-27-25-9-2-17(14-26)12-23(24)25/h2,5,8-9,12-13,15,19,21,27H,3-4,6-7,10-11,16H2,1H3.
What are the key properties of 3-[4-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile?
3-[4-(7-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-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)cyclohexyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 10178164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).