1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one

C27H35NO3 — CID 134907144

IUPAC1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one
SMILESCn1c2c(c3ccccc31)C(=C1CCCCC1)C(CCCCOC1CCCCO1)C2=O
InChIInChI=1S/C27H35NO3/c1-28-22-15-6-5-13-20(22)25-24(19-11-3-2-4-12-19)21(27(29)26(25)28)14-7-9-17-30-23-16-8-10-18-31-23/h5-6,13,15,21,23H,2-4,7-12,14,16-18H2,1H3
InChIKeyCGFKQOPBMLHFBQ-UHFFFAOYSA-N
MW421.58 g/mol
LogP6.42
Rot. Bonds6

About 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one

1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one (PubChem CID 134907144) has the molecular formula C27H35NO3 and a molecular weight of 421.58 g/mol. Its IUPAC name is 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one.

Molecular Properties

Compound Name1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one
PubChem CID134907144
Molecular FormulaC27H35NO3
Molecular Weight421.58 g/mol
Exact Mass421.26
IUPAC Name1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one
SMILESCn1c2c(c3ccccc31)C(=C1CCCCC1)C(CCCCOC1CCCCO1)C2=O
InChIInChI=1S/C27H35NO3/c1-28-22-15-6-5-13-20(22)25-24(19-11-3-2-4-12-19)21(27(29)26(25)28)14-7-9-17-30-23-16-8-10-18-31-23/h5-6,13,15,21,23H,2-4,7-12,14,16-18H2,1H3
InChIKeyCGFKQOPBMLHFBQ-UHFFFAOYSA-N
XLogP6.42
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one?
The IUPAC name of 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one (CID 134907144) is 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one.
What is the SMILES notation for 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one?
The canonical SMILES for 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one is Cn1c2c(c3ccccc31)C(=C1CCCCC1)C(CCCCOC1CCCCO1)C2=O.
What is the InChIKey of 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one?
The InChIKey is CGFKQOPBMLHFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35NO3/c1-28-22-15-6-5-13-20(22)25-24(19-11-3-2-4-12-19)21(27(29)26(25)28)14-7-9-17-30-23-16-8-10-18-31-23/h5-6,13,15,21,23H,2-4,7-12,14,16-18H2,1H3.
What are the key properties of 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one?
1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one has a molecular weight of 421.58 g/mol, XLogP of 6.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexylidene-4-methyl-2-[4-(oxan-2-yloxy)butyl]cyclopenta[b]indol-3-one is sourced from PubChem (CID 134907144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).