1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid

C30H37NO7 — CID 11670893

IUPAC1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C30H37NO7/c1-3-4-5-6-7-8-9-10-17-37-24-12-14-25(15-13-24)38-21-23(32)19-31-20-27(30(35)36-2)26-18-22(29(33)34)11-16-28(26)31/h11-16,18,20H,3-10,17,19,21H2,1-2H3,(H,33,34)
InChIKeyNXDZVUAKVFVDSL-UHFFFAOYSA-N
MW523.63 g/mol
LogP6.29
Rot. Bonds17

About 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid

1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid (PubChem CID 11670893) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
PubChem CID11670893
Molecular FormulaC30H37NO7
Molecular Weight523.63 g/mol
Exact Mass523.26
IUPAC Name1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
SMILESCCCCCCCCCCOc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIInChI=1S/C30H37NO7/c1-3-4-5-6-7-8-9-10-17-37-24-12-14-25(15-13-24)38-21-23(32)19-31-20-27(30(35)36-2)26-18-22(29(33)34)11-16-28(26)31/h11-16,18,20H,3-10,17,19,21H2,1-2H3,(H,33,34)
InChIKeyNXDZVUAKVFVDSL-UHFFFAOYSA-N
XLogP6.29
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Tiplasinin
CID 6450819
4-{[1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indol-5-yl]oxy}butan-1-ol
CID 11683348
1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic Acid
CID 7345532
4-(3-{4-[(S)-1-(4-Isobutyl-phenyl)-ethoxy]-benzoyl}-indol-1-yl)-butyric acid
CID 9805325
3-(3-Methyl-1,2,4-oxadiazol-5-yl)-1-(3-(4-octylphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 49851588
furan-2-yl{1-[2-(4-methoxyphenoxy)ethyl]-1H-indol-3-yl}methanone
CID 4127211
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
1-{1-[2-(Hydroxymethyl)phenyl]-7-Phenoxyindolizin-3-Yl}ethanone
CID 70680608
1-(4-Ethoxy-benzoyl)-1H-indole-3-carboxylic acid methyl ester
CID 891308
Ethyl 2-(3-acetyl-1-benzyl-2-methylindol-5-yl)oxyacetate
CID 1082711
1-[2-(4-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16194518
1-[2-(2-methylphenoxy)ethyl]-1H-indole-3-carboxylic acid
CID 16195585

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid?
The IUPAC name of 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid (CID 11670893) is 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid.
What is the SMILES notation for 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid?
The canonical SMILES for 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid is CCCCCCCCCCOc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1.
What is the InChIKey of 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid?
The InChIKey is NXDZVUAKVFVDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO7/c1-3-4-5-6-7-8-9-10-17-37-24-12-14-25(15-13-24)38-21-23(32)19-31-20-27(30(35)36-2)26-18-22(29(33)34)11-16-28(26)31/h11-16,18,20H,3-10,17,19,21H2,1-2H3,(H,33,34).
What are the key properties of 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid?
1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid has a molecular weight of 523.63 g/mol, XLogP of 6.29, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid is sourced from PubChem (CID 11670893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).