4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile

C68H61ClN14O2 — CID 159594771

IUPAC4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile
SMILESCc1c(C(=O)CCl)c2ccncc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ccncc2n1-c1ccc(C#N)cc1.Cc1cc2ccncc2[nH]1.Cc1cc2ccncc2n1-c1ccc(C#N)cc1.Cc1ccncc1N
InChIInChI=1S/C22H22N4O.C17H12ClN3O.C15H11N3.C8H8N2.C6H8N2/c1-16-22(21(27)15-25-11-3-2-4-12-25)19-9-10-24-14-20(19)26(16)18-7-5-17(13-23)6-8-18;1-11-17(16(22)8-18)14-6-7-20-10-15(14)21(11)13-4-2-12(9-19)3-5-13;1-11-8-13-6-7-17-10-15(13)18(11)14-4-2-12(9-16)3-5-14;1-6-4-7-2-3-9-5-8(7)10-6;1-5-2-3-8-4-6(5)7/h5-10,14H,2-4,11-12,15H2,1H3;2-7,10H,8H2,1H3;2-8,10H,1H3;2-5,10H,1H3;2-4H,7H2,1H3
InChIKeyMKRRNOWROBPDPG-UHFFFAOYSA-N
MW1141.78 g/mol
LogP13.55
Rot. Bonds8

About 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile

4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile (PubChem CID 159594771) has the molecular formula C68H61ClN14O2 and a molecular weight of 1141.78 g/mol. Its IUPAC name is 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile
PubChem CID159594771
Molecular FormulaC68H61ClN14O2
Molecular Weight1141.78 g/mol
Exact Mass1140.48
IUPAC Name4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile
SMILESCc1c(C(=O)CCl)c2ccncc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ccncc2n1-c1ccc(C#N)cc1.Cc1cc2ccncc2[nH]1.Cc1cc2ccncc2n1-c1ccc(C#N)cc1.Cc1ccncc1N
InChIInChI=1S/C22H22N4O.C17H12ClN3O.C15H11N3.C8H8N2.C6H8N2/c1-16-22(21(27)15-25-11-3-2-4-12-25)19-9-10-24-14-20(19)26(16)18-7-5-17(13-23)6-8-18;1-11-17(16(22)8-18)14-6-7-20-10-15(14)21(11)13-4-2-12(9-19)3-5-13;1-11-8-13-6-7-17-10-15(13)18(11)14-4-2-12(9-16)3-5-14;1-6-4-7-2-3-9-5-8(7)10-6;1-5-2-3-8-4-6(5)7/h5-10,14H,2-4,11-12,15H2,1H3;2-7,10H,8H2,1H3;2-8,10H,1H3;2-5,10H,1H3;2-4H,7H2,1H3
InChIKeyMKRRNOWROBPDPG-UHFFFAOYSA-N
XLogP13.55
TPSA229.80 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.78
LogP ≤ 513.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile?
The IUPAC name of 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile (CID 159594771) is 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile?
The canonical SMILES for 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile is Cc1c(C(=O)CCl)c2ccncc2n1-c1ccc(C#N)cc1.Cc1c(C(=O)CN2CCCCC2)c2ccncc2n1-c1ccc(C#N)cc1.Cc1cc2ccncc2[nH]1.Cc1cc2ccncc2n1-c1ccc(C#N)cc1.Cc1ccncc1N.
What is the InChIKey of 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile?
The InChIKey is MKRRNOWROBPDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O.C17H12ClN3O.C15H11N3.C8H8N2.C6H8N2/c1-16-22(21(27)15-25-11-3-2-4-12-25)19-9-10-24-14-20(19)26(16)18-7-5-17(13-23)6-8-18;1-11-17(16(22)8-18)14-6-7-20-10-15(14)21(11)13-4-2-12(9-19)3-5-13;1-11-8-13-6-7-17-10-15(13)18(11)14-4-2-12(9-16)3-5-14;1-6-4-7-2-3-9-5-8(7)10-6;1-5-2-3-8-4-6(5)7/h5-10,14H,2-4,11-12,15H2,1H3;2-7,10H,8H2,1H3;2-8,10H,1H3;2-5,10H,1H3;2-4H,7H2,1H3.
What are the key properties of 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile?
4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile has a molecular weight of 1141.78 g/mol, XLogP of 13.55, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloroacetyl)-2-methylpyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-[2-methyl-3-(2-piperidin-1-ylacetyl)pyrrolo[2,3-c]pyridin-1-yl]benzonitrile;4-methylpyridin-3-amine;2-methyl-1H-pyrrolo[2,3-c]pyridine;4-(2-methylpyrrolo[2,3-c]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 159594771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).