3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile

C22H23N3O — CID 134395087

IUPAC3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C22H23N3O/c1-13-8-22-19(9-15(13)11-23)20(18-4-3-5-21(24)14(18)2)12-25(22)16-6-7-17(26)10-16/h3-5,8-9,12,16-17,26H,6-7,10,24H2,1-2H3/t16-,17-/m1/s1
InChIKeyXYTUDCUELUNZBW-IAGOWNOFSA-N
MW345.45 g/mol
LogP4.46
Rot. Bonds2

About 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile

3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile (PubChem CID 134395087) has the molecular formula C22H23N3O and a molecular weight of 345.45 g/mol. Its IUPAC name is 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
PubChem CID134395087
Molecular FormulaC22H23N3O
Molecular Weight345.45 g/mol
Exact Mass345.18
IUPAC Name3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@@H]1CC[C@@H](O)C1
InChIInChI=1S/C22H23N3O/c1-13-8-22-19(9-15(13)11-23)20(18-4-3-5-21(24)14(18)2)12-25(22)16-6-7-17(26)10-16/h3-5,8-9,12,16-17,26H,6-7,10,24H2,1-2H3/t16-,17-/m1/s1
InChIKeyXYTUDCUELUNZBW-IAGOWNOFSA-N
XLogP4.46
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile (CID 134395087) is 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cccc(N)c1C)cn2[C@@H]1CC[C@@H](O)C1.
What is the InChIKey of 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
The InChIKey is XYTUDCUELUNZBW-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H23N3O/c1-13-8-22-19(9-15(13)11-23)20(18-4-3-5-21(24)14(18)2)12-25(22)16-6-7-17(26)10-16/h3-5,8-9,12,16-17,26H,6-7,10,24H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile has a molecular weight of 345.45 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-methylphenyl)-1-[(1R,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile is sourced from PubChem (CID 134395087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).