methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate

C26H25NO3 — CID 72948424

IUPACmethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
SMILESCCCCCn1cc(C(=O)c2ccc(C(=O)OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C26H25NO3/c1-3-4-9-16-27-17-23(20-12-7-8-13-24(20)27)25(28)21-14-15-22(26(29)30-2)19-11-6-5-10-18(19)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3
InChIKeyAJJYLBXPVIZNDK-UHFFFAOYSA-N
MW399.49 g/mol
LogP6.00
Rot. Bonds7

About methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate

methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate (PubChem CID 72948424) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
PubChem CID72948424
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Namemethyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate
SMILESCCCCCn1cc(C(=O)c2ccc(C(=O)OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C26H25NO3/c1-3-4-9-16-27-17-23(20-12-7-8-13-24(20)27)25(28)21-14-15-22(26(29)30-2)19-11-6-5-10-18(19)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3
InChIKeyAJJYLBXPVIZNDK-UHFFFAOYSA-N
XLogP6.00
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 56.00
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 methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
The IUPAC name of methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate (CID 72948424) is methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate.
What is the SMILES notation for methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
The canonical SMILES for methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate is CCCCCn1cc(C(=O)c2ccc(C(=O)OC)c3ccccc23)c2ccccc21.
What is the InChIKey of methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
The InChIKey is AJJYLBXPVIZNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c1-3-4-9-16-27-17-23(20-12-7-8-13-24(20)27)25(28)21-14-15-22(26(29)30-2)19-11-6-5-10-18(19)21/h5-8,10-15,17H,3-4,9,16H2,1-2H3.
What are the key properties of methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate?
methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-pentylindole-3-carbonyl)naphthalene-1-carboxylate is sourced from PubChem (CID 72948424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).