(E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

C28H33ClN4O — CID 44534307

About (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (PubChem CID 44534307) has the molecular formula C28H33ClN4O and a molecular weight of 477.05 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
• PubChem CID: 44534307
• Molecular Formula: C28H33ClN4O
• Molecular Weight: 477.05 g/mol
• Exact Mass: 476.23
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide
• SMILES: O=C(/C=C/c1ccccc1Cl)NC1CCC(CN2CCC(c3c[nH]c4ccncc34)CC2)CC1
• InChI: InChI=1S/C28H33ClN4O/c29-26-4-2-1-3-22(26)7-10-28(34)32-23-8-5-20(6-9-23)19-33-15-12-21(13-16-33)24-18-31-27-11-14-30-17-25(24)27/h1-4,7,10-11,14,17-18,20-21,23,31H,5-6,8-9,12-13,15-16,19H2,(H,32,34)/b10-7+
• InChIKey: KVZRLFGGDQYMDE-JXMROGBWSA-N
• XLogP: 5.78
• TPSA: 61.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.05
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide (CID 44534307) is (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NC1CCC(CN2CCC(c3c[nH]c4ccncc34)CC2)CC1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

The InChIKey is KVZRLFGGDQYMDE-JXMROGBWSA-N. The full InChI is InChI=1S/C28H33ClN4O/c29-26-4-2-1-3-22(26)7-10-28(34)32-23-8-5-20(6-9-23)19-33-15-12-21(13-16-33)24-18-31-27-11-14-30-17-25(24)27/h1-4,7,10-11,14,17-18,20-21,23,31H,5-6,8-9,12-13,15-16,19H2,(H,32,34)/b10-7+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide has a molecular weight of 477.05 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[4-[[4-(1H-pyrrolo[3,2-c]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 44534307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).