(4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone

C29H33NO — CID 45266954

IUPAC(4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
SMILESCCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C29H33NO/c1-4-6-12-20-30-21(3)28(26-16-10-11-17-27(26)30)29(31)25-19-18-22(13-7-5-2)23-14-8-9-15-24(23)25/h8-11,14-19H,4-7,12-13,20H2,1-3H3
InChIKeyMZJYEWXYEBBSAL-UHFFFAOYSA-N
MW411.59 g/mol
LogP7.87
Rot. Bonds9

About (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone

(4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone (PubChem CID 45266954) has the molecular formula C29H33NO and a molecular weight of 411.59 g/mol. Its IUPAC name is (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone.

Molecular Properties

Compound Name(4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
PubChem CID45266954
Molecular FormulaC29H33NO
Molecular Weight411.59 g/mol
Exact Mass411.26
IUPAC Name(4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
SMILESCCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C29H33NO/c1-4-6-12-20-30-21(3)28(26-16-10-11-17-27(26)30)29(31)25-19-18-22(13-7-5-2)23-14-8-9-15-24(23)25/h8-11,14-19H,4-7,12-13,20H2,1-3H3
InChIKeyMZJYEWXYEBBSAL-UHFFFAOYSA-N
XLogP7.87
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
The IUPAC name of (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone (CID 45266954) is (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone.
What is the SMILES notation for (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
The canonical SMILES for (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone is CCCCCn1c(C)c(C(=O)c2ccc(CCCC)c3ccccc23)c2ccccc21.
What is the InChIKey of (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
The InChIKey is MZJYEWXYEBBSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO/c1-4-6-12-20-30-21(3)28(26-16-10-11-17-27(26)30)29(31)25-19-18-22(13-7-5-2)23-14-8-9-15-24(23)25/h8-11,14-19H,4-7,12-13,20H2,1-3H3.
What are the key properties of (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
(4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone has a molecular weight of 411.59 g/mol, XLogP of 7.87, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone is sourced from PubChem (CID 45266954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).