3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile

C21H22N4O — CID 154628646

IUPAC3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2[C@H]1CC[C@@H](O)C1
InChIInChI=1S/C21H22N4O/c1-12-5-21-17(6-14(12)8-22)19(18-9-24-10-20(23)13(18)2)11-25(21)15-3-4-16(26)7-15/h5-6,9-11,15-16,26H,3-4,7,23H2,1-2H3/t15-,16+/m0/s1
InChIKeyKZHBERLKTNJGAE-JKSUJKDBSA-N
MW346.43 g/mol
LogP3.86
Rot. Bonds2

About 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile

3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile (PubChem CID 154628646) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
PubChem CID154628646
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2[C@H]1CC[C@@H](O)C1
InChIInChI=1S/C21H22N4O/c1-12-5-21-17(6-14(12)8-22)19(18-9-24-10-20(23)13(18)2)11-25(21)15-3-4-16(26)7-15/h5-6,9-11,15-16,26H,3-4,7,23H2,1-2H3/t15-,16+/m0/s1
InChIKeyKZHBERLKTNJGAE-JKSUJKDBSA-N
XLogP3.86
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile (CID 154628646) is 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1C)cn2[C@H]1CC[C@@H](O)C1.
What is the InChIKey of 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
The InChIKey is KZHBERLKTNJGAE-JKSUJKDBSA-N. The full InChI is InChI=1S/C21H22N4O/c1-12-5-21-17(6-14(12)8-22)19(18-9-24-10-20(23)13(18)2)11-25(21)15-3-4-16(26)7-15/h5-6,9-11,15-16,26H,3-4,7,23H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile?
3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile has a molecular weight of 346.43 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-methyl-3-pyridinyl)-1-[(1S,3R)-3-hydroxycyclopentyl]-6-methylindole-5-carbonitrile is sourced from PubChem (CID 154628646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).