3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide

C27H29N3O7 — CID 67028188

About 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide

3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide (PubChem CID 67028188) has the molecular formula C27H29N3O7 and a molecular weight of 507.54 g/mol. Its IUPAC name is 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide
• PubChem CID: 67028188
• Molecular Formula: C27H29N3O7
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.20
• IUPAC Name: 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide
• SMILES: COc1ccc2c(c1)c(C=C1Oc3cc(O)cc(O)c3C1=O)c(C(=O)N(C)C)n2CCN1CCC(O)C1
• InChI: InChI=1S/C27H29N3O7/c1-28(2)27(35)25-19(13-23-26(34)24-21(33)10-16(32)11-22(24)37-23)18-12-17(36-3)4-5-20(18)30(25)9-8-29-7-6-15(31)14-29/h4-5,10-13,15,31-33H,6-9,14H2,1-3H3
• InChIKey: NFVKZNSGFAYJDK-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 124.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide?

The IUPAC name of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide (CID 67028188) is 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide.

What is the SMILES notation for 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide?

The canonical SMILES for 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide is COc1ccc2c(c1)c(C=C1Oc3cc(O)cc(O)c3C1=O)c(C(=O)N(C)C)n2CCN1CCC(O)C1.

What is the InChIKey of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide?

The InChIKey is NFVKZNSGFAYJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7/c1-28(2)27(35)25-19(13-23-26(34)24-21(33)10-16(32)11-22(24)37-23)18-12-17(36-3)4-5-20(18)30(25)9-8-29-7-6-15(31)14-29/h4-5,10-13,15,31-33H,6-9,14H2,1-3H3.

What are the key properties of 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide?

3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,6-dihydroxy-3-oxo-1-benzofuran-2-ylidene)methyl]-1-[2-(3-hydroxypyrrolidin-1-yl)ethyl]-5-methoxy-N,N-dimethylindole-2-carboxamide is sourced from PubChem (CID 67028188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).