(1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone

C23H21NO2 — CID 53394452

IUPAC(1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone
SMILESCCCCn1cc(C(=O)c2cccc3ccccc23)c2c(O)cccc21
InChIInChI=1S/C23H21NO2/c1-2-3-14-24-15-19(22-20(24)12-7-13-21(22)25)23(26)18-11-6-9-16-8-4-5-10-17(16)18/h4-13,15,25H,2-3,14H2,1H3
InChIKeyDKIVMJXJKHHIRO-UHFFFAOYSA-N
MW343.43 g/mol
LogP5.53
Rot. Bonds5

About (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone

(1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone (PubChem CID 53394452) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name(1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone
PubChem CID53394452
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Name(1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone
SMILESCCCCn1cc(C(=O)c2cccc3ccccc23)c2c(O)cccc21
InChIInChI=1S/C23H21NO2/c1-2-3-14-24-15-19(22-20(24)12-7-13-21(22)25)23(26)18-11-6-9-16-8-4-5-10-17(16)18/h4-13,15,25H,2-3,14H2,1H3
InChIKeyDKIVMJXJKHHIRO-UHFFFAOYSA-N
XLogP5.53
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.43
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone?
The IUPAC name of (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone (CID 53394452) is (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone.
What is the SMILES notation for (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone?
The canonical SMILES for (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone is CCCCn1cc(C(=O)c2cccc3ccccc23)c2c(O)cccc21.
What is the InChIKey of (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone?
The InChIKey is DKIVMJXJKHHIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO2/c1-2-3-14-24-15-19(22-20(24)12-7-13-21(22)25)23(26)18-11-6-9-16-8-4-5-10-17(16)18/h4-13,15,25H,2-3,14H2,1H3.
What are the key properties of (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone?
(1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone has a molecular weight of 343.43 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-4-hydroxyindol-3-yl)-naphthalen-1-ylmethanone is sourced from PubChem (CID 53394452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).