methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate

C31H25ClN4O3 — CID 118370854

About methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate

methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate (PubChem CID 118370854) has the molecular formula C31H25ClN4O3 and a molecular weight of 537.02 g/mol. Its IUPAC name is methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
• PubChem CID: 118370854
• Molecular Formula: C31H25ClN4O3
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.16
• IUPAC Name: methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(cnn4C)c3)cc2Cl)C(=O)c2ccccc2)c1
• InChI: InChI=1S/C31H25ClN4O3/c1-35-29-12-11-23(15-26(29)18-34-35)24-9-10-25(28(32)16-24)20-36(31(38)22-6-4-3-5-7-22)27-14-21(17-33-19-27)8-13-30(37)39-2/h3-19H,20H2,1-2H3/b13-8+
• InChIKey: YDYFAZJUZGPVTF-MDWZMJQESA-N
• XLogP: 6.32
• TPSA: 77.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate (CID 118370854) is methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate is COC(=O)/C=C/c1cncc(N(Cc2ccc(-c3ccc4c(cnn4C)c3)cc2Cl)C(=O)c2ccccc2)c1.

What is the InChIKey of methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?

The InChIKey is YDYFAZJUZGPVTF-MDWZMJQESA-N. The full InChI is InChI=1S/C31H25ClN4O3/c1-35-29-12-11-23(15-26(29)18-34-35)24-9-10-25(28(32)16-24)20-36(31(38)22-6-4-3-5-7-22)27-14-21(17-33-19-27)8-13-30(37)39-2/h3-19H,20H2,1-2H3/b13-8+.

What are the key properties of methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate?

methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate has a molecular weight of 537.02 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[5-[benzoyl-[[2-chloro-4-(1-methylindazol-5-yl)phenyl]methyl]amino]-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 118370854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).