4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one

C18H14N2O3 — CID 54763291

IUPAC4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one
SMILESCn1c2c(c3cc(-c4ccc([N+](=O)[O-])cc4)ccc31)CCC2=O
InChIInChI=1S/C18H14N2O3/c1-19-16-8-4-12(11-2-5-13(6-3-11)20(22)23)10-15(16)14-7-9-17(21)18(14)19/h2-6,8,10H,7,9H2,1H3
InChIKeyYKXJRIHDRLIZPW-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.88
Rot. Bonds2

About 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one

4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one (PubChem CID 54763291) has the molecular formula C18H14N2O3 and a molecular weight of 306.32 g/mol. Its IUPAC name is 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one.

Molecular Properties

Compound Name4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one
PubChem CID54763291
Molecular FormulaC18H14N2O3
Molecular Weight306.32 g/mol
Exact Mass306.10
IUPAC Name4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one
SMILESCn1c2c(c3cc(-c4ccc([N+](=O)[O-])cc4)ccc31)CCC2=O
InChIInChI=1S/C18H14N2O3/c1-19-16-8-4-12(11-2-5-13(6-3-11)20(22)23)10-15(16)14-7-9-17(21)18(14)19/h2-6,8,10H,7,9H2,1H3
InChIKeyYKXJRIHDRLIZPW-UHFFFAOYSA-N
XLogP3.88
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one?
The IUPAC name of 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one (CID 54763291) is 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one.
What is the SMILES notation for 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one?
The canonical SMILES for 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one is Cn1c2c(c3cc(-c4ccc([N+](=O)[O-])cc4)ccc31)CCC2=O.
What is the InChIKey of 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one?
The InChIKey is YKXJRIHDRLIZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O3/c1-19-16-8-4-12(11-2-5-13(6-3-11)20(22)23)10-15(16)14-7-9-17(21)18(14)19/h2-6,8,10H,7,9H2,1H3.
What are the key properties of 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one?
4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one has a molecular weight of 306.32 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(4-nitrophenyl)-1,2-dihydrocyclopenta[b]indol-3-one is sourced from PubChem (CID 54763291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).