4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile

C53H43Cl2N9O5 — CID 159985393

About 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile

4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile (PubChem CID 159985393) has the molecular formula C53H43Cl2N9O5 and a molecular weight of 956.89 g/mol. Its IUPAC name is 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile
• PubChem CID: 159985393
• Molecular Formula: C53H43Cl2N9O5
• Molecular Weight: 956.89 g/mol
• Exact Mass: 955.28
• IUPAC Name: 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile
• SMILES: CCOc1ccncc1/C=C(\C#N)c1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]cc(/C(C#N)=C/c3cnccc3Cl)c2c1.N#CCc1c[nH]c2ccc(CO)cc12.O=Cc1cnccc1Cl
• InChI: InChI=1S/C19H17N3O2.C17H12ClN3O.C11H10N2O.C6H4ClNO/c1-3-24-19-6-7-21-11-14(19)8-13(10-20)17-12-22-18-5-4-15(23-2)9-16(17)18;1-22-13-2-3-17-14(7-13)15(10-21-17)11(8-19)6-12-9-20-5-4-16(12)18;12-4-3-9-6-13-11-2-1-8(7-14)5-10(9)11;7-6-1-2-8-3-5(6)4-9/h4-9,11-12,22H,3H2,1-2H3;2-7,9-10,21H,1H3;1-2,5-6,13-14H,3,7H2;1-4H/b13-8+;11-6+
• InChIKey: OGGPWVXROKRNDR-RWDFRHFLSA-N
• XLogP: 11.60
• TPSA: 222.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	956.89
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile?

The IUPAC name of 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile (CID 159985393) is 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile.

What is the SMILES notation for 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile?

The canonical SMILES for 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile is CCOc1ccncc1/C=C(\C#N)c1c[nH]c2ccc(OC)cc12.COc1ccc2[nH]cc(/C(C#N)=C/c3cnccc3Cl)c2c1.N#CCc1c[nH]c2ccc(CO)cc12.O=Cc1cnccc1Cl.

What is the InChIKey of 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile?

The InChIKey is OGGPWVXROKRNDR-RWDFRHFLSA-N. The full InChI is InChI=1S/C19H17N3O2.C17H12ClN3O.C11H10N2O.C6H4ClNO/c1-3-24-19-6-7-21-11-14(19)8-13(10-20)17-12-22-18-5-4-15(23-2)9-16(17)18;1-22-13-2-3-17-14(7-13)15(10-21-17)11(8-19)6-12-9-20-5-4-16(12)18;12-4-3-9-6-13-11-2-1-8(7-14)5-10(9)11;7-6-1-2-8-3-5(6)4-9/h4-9,11-12,22H,3H2,1-2H3;2-7,9-10,21H,1H3;1-2,5-6,13-14H,3,7H2;1-4H/b13-8+;11-6+;;.

What are the key properties of 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile?

4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile has a molecular weight of 956.89 g/mol, XLogP of 11.60, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloropyridine-3-carbaldehyde;(Z)-3-(4-chloro-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;(Z)-3-(4-ethoxy-3-pyridinyl)-2-(5-methoxy-1H-indol-3-yl)prop-2-enenitrile;2-[5-(hydroxymethyl)-1H-indol-3-yl]acetonitrile is sourced from PubChem (CID 159985393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).