Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate

Name: Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₃H₁₇NO₃ — CID 161394497

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate

SMILESCOC(=O)C1(C2=CCc3ccccc32)Nc2cc3ccccc3cc2C1=O

InChIInChI=1S/C23H17NO3/c1-27-22(26)23(19-11-10-14-6-4-5-9-17(14)19)21(25)18-12-15-7-2-3-8-16(15)13-20(18)24-23/h2-9,11-13,24H,10H2,1H3

InChIKeyLPINWJFNFFCZIV-UHFFFAOYSA-N

MW355.39 g/mol

LogP4.00

Rot. Bonds2

About Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate

Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate (PubChem CID 161394497) has the molecular formula C₂₃H₁₇NO₃ and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate.

Molecular Properties

Compound Name	Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate
PubChem CID	161394497
Molecular Formula	C₂₃H₁₇NO₃
Molecular Weight	355.39 g/mol
Exact Mass	355.12
IUPAC Name	methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate
SMILES	COC(=O)C1(C2=CCc3ccccc32)Nc2cc3ccccc3cc2C1=O
InChI	InChI=1S/C23H17NO3/c1-27-22(26)23(19-11-10-14-6-4-5-9-17(14)19)21(25)18-12-15-7-2-3-8-16(15)13-20(18)24-23/h2-9,11-13,24H,10H2,1H3
InChIKey	LPINWJFNFFCZIV-UHFFFAOYSA-N
XLogP	4.00
TPSA	55.40 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	355.39
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?

The IUPAC name of Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate (CID 161394497) is methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate.

What is the SMILES notation for Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?

The canonical SMILES for Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate is COC(=O)C1(C2=CCc3ccccc32)Nc2cc3ccccc3cc2C1=O.

What is the InChIKey of Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?

The InChIKey is LPINWJFNFFCZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c1-27-22(26)23(19-11-10-14-6-4-5-9-17(14)19)21(25)18-12-15-7-2-3-8-16(15)13-20(18)24-23/h2-9,11-13,24H,10H2,1H3.

What are the key properties of Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate?

Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate is sourced from PubChem (CID 161394497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 161394497 — identifiers, structure, computed properties (public domain)

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