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

C25H27N3O2 — CID 11418191

IUPAC3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c1CC(NC1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)CO2
InChIInChI=1S/C25H27N3O2/c1-29-24-3-2-4-25-21(24)12-19(15-30-25)28-18-8-6-17(7-9-18)22-14-27-23-10-5-16(13-26)11-20(22)23/h2-5,10-11,14,17-19,27-28H,6-9,12,15H2,1H3
InChIKeyPKOLSQKZEZRHHG-UHFFFAOYSA-N
MW401.51 g/mol
LogP4.67
Rot. Bonds4

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

3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile (PubChem CID 11418191) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile
PubChem CID11418191
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile
SMILESCOc1cccc2c1CC(NC1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)CO2
InChIInChI=1S/C25H27N3O2/c1-29-24-3-2-4-25-21(24)12-19(15-30-25)28-18-8-6-17(7-9-18)22-14-27-23-10-5-16(13-26)11-20(22)23/h2-5,10-11,14,17-19,27-28H,6-9,12,15H2,1H3
InChIKeyPKOLSQKZEZRHHG-UHFFFAOYSA-N
XLogP4.67
TPSA70.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile (CID 11418191) is 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile is COc1cccc2c1CC(NC1CCC(c3c[nH]c4ccc(C#N)cc34)CC1)CO2.
What is the InChIKey of 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile?
The InChIKey is PKOLSQKZEZRHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-29-24-3-2-4-25-21(24)12-19(15-30-25)28-18-8-6-17(7-9-18)22-14-27-23-10-5-16(13-26)11-20(22)23/h2-5,10-11,14,17-19,27-28H,6-9,12,15H2,1H3.
What are the key properties of 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile?
3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile has a molecular weight of 401.51 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 11418191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).