3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

C21H21ClN4O — CID 137367848

IUPAC3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C21H21ClN4O/c1-12-6-20-16(7-13(12)8-23)18(17-9-25-10-19(24)21(17)22)11-26(20)14-2-4-15(27)5-3-14/h6-7,9-11,14-15,27H,2-5,24H2,1H3
InChIKeyLBTMESPTWHYFOK-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.59
Rot. Bonds2

About 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile

3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 137367848) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID137367848
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(O)CC1
InChIInChI=1S/C21H21ClN4O/c1-12-6-20-16(7-13(12)8-23)18(17-9-25-10-19(24)21(17)22)11-26(20)14-2-4-15(27)5-3-14/h6-7,9-11,14-15,27H,2-5,24H2,1H3
InChIKeyLBTMESPTWHYFOK-UHFFFAOYSA-N
XLogP4.59
TPSA87.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.59
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-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile (CID 137367848) is 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(O)CC1.
What is the InChIKey of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is LBTMESPTWHYFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O/c1-12-6-20-16(7-13(12)8-23)18(17-9-25-10-19(24)21(17)22)11-26(20)14-2-4-15(27)5-3-14/h6-7,9-11,14-15,27H,2-5,24H2,1H3.
What are the key properties of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile?
3-(5-amino-4-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 380.88 g/mol, XLogP of 4.59, 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-chloro-3-pyridinyl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137367848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).