2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile

C24H27N3O — CID 90010844

IUPAC2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCc1cc(CC(C)C)c(C(C)(O)N2Cc3ccc(C#N)cc3C2)c2cc[nH]c12
InChIInChI=1S/C24H27N3O/c1-15(2)9-19-10-16(3)23-21(7-8-26-23)22(19)24(4,28)27-13-18-6-5-17(12-25)11-20(18)14-27/h5-8,10-11,15,26,28H,9,13-14H2,1-4H3
InChIKeyBBKHGZSFZAUCBD-UHFFFAOYSA-N
MW373.50 g/mol
LogP4.73
Rot. Bonds4

About 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile

2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile (PubChem CID 90010844) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile.

Molecular Properties

Compound Name2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile
PubChem CID90010844
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile
SMILESCc1cc(CC(C)C)c(C(C)(O)N2Cc3ccc(C#N)cc3C2)c2cc[nH]c12
InChIInChI=1S/C24H27N3O/c1-15(2)9-19-10-16(3)23-21(7-8-26-23)22(19)24(4,28)27-13-18-6-5-17(12-25)11-20(18)14-27/h5-8,10-11,15,26,28H,9,13-14H2,1-4H3
InChIKeyBBKHGZSFZAUCBD-UHFFFAOYSA-N
XLogP4.73
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-amino-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010402
2-[(5-ethenyl-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90011016
2-[[5-(difluoromethoxy)-7-methyl-1H-indol-4-yl]-hydroxymethyl]-1,3-dihydroisoindole-5-carbonitrile
CID 90010335
2-(2-methylpropyl)benzene-1,4-dicarbonitrile
CID 86195160
2-[1-(6-cyano-1H-benzimidazol-2-yl)-1-(5-ethyl-7-methyl-1H-indol-4-yl)-2,2,2-trifluoroethoxy]acetic acid
CID 86701662
2-[1-(5,7-dimethyl-1H-indol-4-yl)-1-methoxyethyl]-3H-benzimidazole-5-carbonitrile
CID 86701604
ethane;2-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,3-dihydroisoindole-5-carbonitrile;2-methylprop-2-enenitrile;methyl thiohypoiodite;sulfanyl trifluoromethanesulfonate
CID 176667470
2-[1-methoxy-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 71812266
2-[1-(2,2-dihydroxyethylamino)-2,2,2-trifluoro-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123549971
2-[2,2,2-trifluoro-1-hydroxy-1-[5-[(R)-hydroxy(methylamino)methyl]-7-methyl-1H-indol-4-yl]ethyl]-3H-benzimidazole-5-carbonitrile
CID 90057030
2-[1-[amino(dihydroxy)methoxy]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-3H-benzimidazole-5-carbonitrile
CID 123440574
2-(5-cyano-1H-indol-2-yl)-2-(5-methoxy-7-methyl-1H-indol-4-yl)propanoic acid
CID 141393358

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The IUPAC name of 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile (CID 90010844) is 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile.
What is the SMILES notation for 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The canonical SMILES for 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile is Cc1cc(CC(C)C)c(C(C)(O)N2Cc3ccc(C#N)cc3C2)c2cc[nH]c12.
What is the InChIKey of 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile?
The InChIKey is BBKHGZSFZAUCBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O/c1-15(2)9-19-10-16(3)23-21(7-8-26-23)22(19)24(4,28)27-13-18-6-5-17(12-25)11-20(18)14-27/h5-8,10-11,15,26,28H,9,13-14H2,1-4H3.
What are the key properties of 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile?
2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile has a molecular weight of 373.50 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxy-1-[7-methyl-5-(2-methylpropyl)-1H-indol-4-yl]ethyl]-1,3-dihydroisoindole-5-carbonitrile is sourced from PubChem (CID 90010844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).