methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

C30H34N4O3 — CID 58613602

About methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate

methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (PubChem CID 58613602) has the molecular formula C30H34N4O3 and a molecular weight of 498.63 g/mol. Its IUPAC name is methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• PubChem CID: 58613602
• Molecular Formula: C30H34N4O3
• Molecular Weight: 498.63 g/mol
• Exact Mass: 498.26
• IUPAC Name: methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate
• SMILES: COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(OC)ccc12)Cc1cn(C)nc1C
• InChI: InChI=1S/C30H34N4O3/c1-20-24(18-33(2)32-20)19-34(14-13-23-17-31-28-16-25(36-3)8-10-26(23)28)29-11-7-22-15-21(5-9-27(22)29)6-12-30(35)37-4/h5-6,8-10,12,15-18,29,31H,7,11,13-14,19H2,1-4H3/b12-6+
• InChIKey: JWKQCRAWIKZRCO-WUXMJOGZSA-N
• XLogP: 5.14
• TPSA: 72.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.63
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
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-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The IUPAC name of methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate (CID 58613602) is methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate.

What is the SMILES notation for methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The canonical SMILES for methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is COC(=O)/C=C/c1ccc2c(c1)CCC2N(CCc1c[nH]c2cc(OC)ccc12)Cc1cn(C)nc1C.

What is the InChIKey of methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

The InChIKey is JWKQCRAWIKZRCO-WUXMJOGZSA-N. The full InChI is InChI=1S/C30H34N4O3/c1-20-24(18-33(2)32-20)19-34(14-13-23-17-31-28-16-25(36-3)8-10-26(23)28)29-11-7-22-15-21(5-9-27(22)29)6-12-30(35)37-4/h5-6,8-10,12,15-18,29,31H,7,11,13-14,19H2,1-4H3/b12-6+.

What are the key properties of methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate?

methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate has a molecular weight of 498.63 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-3-[1-[(1,3-dimethylpyrazol-4-yl)methyl-[2-(6-methoxy-1H-indol-3-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl]prop-2-enoate is sourced from PubChem (CID 58613602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).