4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid

C25H28N2O4 — CID 178132818

IUPAC4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid
SMILESCc1cccc2c1c(C(=O)N1CCOCC1)cn2CCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O4/c1-18-5-4-7-22-23(18)21(24(28)26-13-15-31-16-14-26)17-27(22)12-3-2-6-19-8-10-20(11-9-19)25(29)30/h4-5,7-11,17H,2-3,6,12-16H2,1H3,(H,29,30)
InChIKeyYWFSUABBCTTXJZ-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.14
Rot. Bonds7

About 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid

4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid (PubChem CID 178132818) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid
PubChem CID178132818
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid
SMILESCc1cccc2c1c(C(=O)N1CCOCC1)cn2CCCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H28N2O4/c1-18-5-4-7-22-23(18)21(24(28)26-13-15-31-16-14-26)17-27(22)12-3-2-6-19-8-10-20(11-9-19)25(29)30/h4-5,7-11,17H,2-3,6,12-16H2,1H3,(H,29,30)
InChIKeyYWFSUABBCTTXJZ-UHFFFAOYSA-N
XLogP4.14
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[6-hydroxy-3-(morpholine-4-carbonyl)indol-1-yl]butyl]phenyl]-morpholin-4-ylmethanone
CID 178132612
[6-fluoro-1-(4-phenylbutyl)indol-3-yl]-morpholin-4-ylmethanone
CID 178132606
[1-[4-(3-chlorophenyl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132747
[1-[4-[3-(1-hydroxyethyl)phenyl]butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132839
methyl 3-[4-[3-(morpholine-4-carbonyl)pyrrolo[3,2-b]pyridin-1-yl]butyl]benzoate
CID 177244684
1-(2-methoxyethyl)-4-(morpholine-4-carbonyl)indole-3-carboxylic acid
CID 67256324
[1-[4-(1H-indol-5-yl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132538
N-[3-(morpholine-4-carbonyl)-1-(4-phenylbutyl)indol-7-yl]acetamide
CID 178132617
[1-[4-(2-chlorophenyl)butyl]indol-3-yl]-morpholin-4-ylmethanone
CID 178132526
[(2R)-2-(hydroxymethyl)morpholin-4-yl]-[1-(4-phenylbutyl)indol-3-yl]methanone
CID 178132778
[7-fluoro-6-hydroxy-1-(4-phenylbutyl)indol-3-yl]-morpholin-4-ylmethanone
CID 178132797
morpholin-4-yl-[1-[3-(N-phenylanilino)propyl]pyrrolo[3,2-b]pyridin-3-yl]methanone
CID 177244772

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid?
The IUPAC name of 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid (CID 178132818) is 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid?
The canonical SMILES for 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid is Cc1cccc2c1c(C(=O)N1CCOCC1)cn2CCCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid?
The InChIKey is YWFSUABBCTTXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-18-5-4-7-22-23(18)21(24(28)26-13-15-31-16-14-26)17-27(22)12-3-2-6-19-8-10-20(11-9-19)25(29)30/h4-5,7-11,17H,2-3,6,12-16H2,1H3,(H,29,30).
What are the key properties of 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid?
4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methyl-3-(morpholine-4-carbonyl)indol-1-yl]butyl]benzoic acid is sourced from PubChem (CID 178132818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).