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

C27H29NO2 — CID 45268712

IUPAC(4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
SMILESCCCCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H29NO2/c1-4-6-11-18-28-19(3)26(23-14-9-10-15-24(23)28)27(29)22-16-17-25(30-5-2)21-13-8-7-12-20(21)22/h7-10,12-17H,4-6,11,18H2,1-3H3
InChIKeySNCKIADQCHVLDK-UHFFFAOYSA-N
MW399.53 g/mol
LogP6.92
Rot. Bonds8

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

(4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone (PubChem CID 45268712) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone.

Molecular Properties

Compound Name(4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
PubChem CID45268712
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Name(4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone
SMILESCCCCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21
InChIInChI=1S/C27H29NO2/c1-4-6-11-18-28-19(3)26(23-14-9-10-15-24(23)28)27(29)22-16-17-25(30-5-2)21-13-8-7-12-20(21)22/h7-10,12-17H,4-6,11,18H2,1-3H3
InChIKeySNCKIADQCHVLDK-UHFFFAOYSA-N
XLogP6.92
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
The IUPAC name of (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone (CID 45268712) is (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone.
What is the SMILES notation for (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
The canonical SMILES for (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone is CCCCCn1c(C)c(C(=O)c2ccc(OCC)c3ccccc23)c2ccccc21.
What is the InChIKey of (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
The InChIKey is SNCKIADQCHVLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO2/c1-4-6-11-18-28-19(3)26(23-14-9-10-15-24(23)28)27(29)22-16-17-25(30-5-2)21-13-8-7-12-20(21)22/h7-10,12-17H,4-6,11,18H2,1-3H3.
What are the key properties of (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone?
(4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone has a molecular weight of 399.53 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxynaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)methanone is sourced from PubChem (CID 45268712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).