1H-indole;2-octoxycarbonyl-4-octylbenzoic acid

C32H45NO4 — CID 175298414

IUPAC1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H38O4.C8H7N/c1-3-5-7-9-11-13-15-20-16-17-21(23(25)26)22(19-20)24(27)28-18-14-12-10-8-6-4-2;1-2-4-8-7(3-1)5-6-9-8/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-6,9H
InChIKeyOTMSPJXBQUNVAO-UHFFFAOYSA-N
MW507.72 g/mol
LogP8.97
Rot. Bonds16

About 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid

1H-indole;2-octoxycarbonyl-4-octylbenzoic acid (PubChem CID 175298414) has the molecular formula C32H45NO4 and a molecular weight of 507.72 g/mol. Its IUPAC name is 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid.

Molecular Properties

Compound Name1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
PubChem CID175298414
Molecular FormulaC32H45NO4
Molecular Weight507.72 g/mol
Exact Mass507.33
IUPAC Name1H-indole;2-octoxycarbonyl-4-octylbenzoic acid
SMILESCCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.c1ccc2[nH]ccc2c1
InChIInChI=1S/C24H38O4.C8H7N/c1-3-5-7-9-11-13-15-20-16-17-21(23(25)26)22(19-20)24(27)28-18-14-12-10-8-6-4-2;1-2-4-8-7(3-1)5-6-9-8/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-6,9H
InChIKeyOTMSPJXBQUNVAO-UHFFFAOYSA-N
XLogP8.97
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.72
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-chloroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
CID 174816014
2-O-naphthalen-1-yl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174516879
6,7-difluoroquinoline;2-octoxycarbonyl-4-octylbenzoic acid
CID 174816017
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
3,4-dimethoxythiophene;2-octoxycarbonyl-5-octylbenzoic acid
CID 174894670
hexyl 1H-indole-5-carboxylate
CID 90708672
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
4-naphthalen-2-ylbutyl nonyl carbonate
CID 102088379
cyclooctane;dioctyl benzene-1,2-dicarboxylate
CID 160957837

Frequently Asked Questions

What is the IUPAC name of 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid?
The IUPAC name of 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid (CID 175298414) is 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid.
What is the SMILES notation for 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid?
The canonical SMILES for 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid is CCCCCCCCOC(=O)c1cc(CCCCCCCC)ccc1C(=O)O.c1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid?
The InChIKey is OTMSPJXBQUNVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O4.C8H7N/c1-3-5-7-9-11-13-15-20-16-17-21(23(25)26)22(19-20)24(27)28-18-14-12-10-8-6-4-2;1-2-4-8-7(3-1)5-6-9-8/h16-17,19H,3-15,18H2,1-2H3,(H,25,26);1-6,9H.
What are the key properties of 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid?
1H-indole;2-octoxycarbonyl-4-octylbenzoic acid has a molecular weight of 507.72 g/mol, XLogP of 8.97, 16 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indole;2-octoxycarbonyl-4-octylbenzoic acid is sourced from PubChem (CID 175298414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).