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

C22H20ClN5 — CID 137422758

IUPAC3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(C#N)CC1
InChIInChI=1S/C22H20ClN5/c1-13-6-21-17(7-15(13)9-25)19(18-10-27-11-20(26)22(18)23)12-28(21)16-4-2-14(8-24)3-5-16/h6-7,10-12,14,16H,2-5,26H2,1H3
InChIKeyYELBHJLUZGYXSO-UHFFFAOYSA-N
MW389.89 g/mol
LogP5.37
Rot. Bonds2

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

3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile (PubChem CID 137422758) has the molecular formula C22H20ClN5 and a molecular weight of 389.89 g/mol. Its IUPAC name is 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile.

Molecular Properties

Compound Name3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile
PubChem CID137422758
Molecular FormulaC22H20ClN5
Molecular Weight389.89 g/mol
Exact Mass389.14
IUPAC Name3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile
SMILESCc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(C#N)CC1
InChIInChI=1S/C22H20ClN5/c1-13-6-21-17(7-15(13)9-25)19(18-10-27-11-20(26)22(18)23)12-28(21)16-4-2-14(8-24)3-5-16/h6-7,10-12,14,16H,2-5,26H2,1H3
InChIKeyYELBHJLUZGYXSO-UHFFFAOYSA-N
XLogP5.37
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.89
LogP ≤ 55.37
H-Bond Donors ≤ 51
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-cyanocyclohexyl)-6-methylindole-5-carbonitrile?
The IUPAC name of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile (CID 137422758) is 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile.
What is the SMILES notation for 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile?
The canonical SMILES for 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile is Cc1cc2c(cc1C#N)c(-c1cncc(N)c1Cl)cn2C1CCC(C#N)CC1.
What is the InChIKey of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile?
The InChIKey is YELBHJLUZGYXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5/c1-13-6-21-17(7-15(13)9-25)19(18-10-27-11-20(26)22(18)23)12-28(21)16-4-2-14(8-24)3-5-16/h6-7,10-12,14,16H,2-5,26H2,1H3.
What are the key properties of 3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile?
3-(5-amino-4-chloro-3-pyridinyl)-1-(4-cyanocyclohexyl)-6-methylindole-5-carbonitrile has a molecular weight of 389.89 g/mol, XLogP of 5.37, 2 rotatable bonds, 1 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-cyanocyclohexyl)-6-methylindole-5-carbonitrile is sourced from PubChem (CID 137422758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).