2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid

C29H30N2O4 — CID 87790391

IUPAC2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid
SMILESCCCOc1ccc(-c2cc(C)c(Cc3c[nH]c4ccccc34)c(C(=O)O)c2C(=O)NCC)cc1
InChIInChI=1S/C29H30N2O4/c1-4-14-35-21-12-10-19(11-13-21)24-15-18(3)23(27(29(33)34)26(24)28(32)30-5-2)16-20-17-31-25-9-7-6-8-22(20)25/h6-13,15,17,31H,4-5,14,16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyNGFSTALWTLGILC-UHFFFAOYSA-N
MW470.57 g/mol
LogP5.97
Rot. Bonds9

About 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid

2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid (PubChem CID 87790391) has the molecular formula C29H30N2O4 and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid.

Molecular Properties

Compound Name2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid
PubChem CID87790391
Molecular FormulaC29H30N2O4
Molecular Weight470.57 g/mol
Exact Mass470.22
IUPAC Name2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid
SMILESCCCOc1ccc(-c2cc(C)c(Cc3c[nH]c4ccccc34)c(C(=O)O)c2C(=O)NCC)cc1
InChIInChI=1S/C29H30N2O4/c1-4-14-35-21-12-10-19(11-13-21)24-15-18(3)23(27(29(33)34)26(24)28(32)30-5-2)16-20-17-31-25-9-7-6-8-22(20)25/h6-13,15,17,31H,4-5,14,16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyNGFSTALWTLGILC-UHFFFAOYSA-N
XLogP5.97
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid with MolForge

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Related Compounds

methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate
CID 87790419
N-(1H-indol-3-ylmethyl)-4-propoxyaniline
CID 62327281
N-[2-(4-ethylphenoxy)ethyl]-2-(1H-indol-3-yl)acetamide
CID 113100092
2-(4-propoxyphenyl)benzoic acid
CID 62802761
2-[[4-(2-hydroxyethoxy)phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 17213314
(2R)-3-(1H-indol-3-yl)-2-[2-(4-methylphenoxy)ethylcarbamoylamino]propanoic acid
CID 51519410
ethyl (2S)-3-(1H-indol-3-yl)-2-[(4-pentoxybenzoyl)amino]propanoate
CID 7587597
methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
CID 69340604
N-[2-(1H-indol-3-yl)ethyl]-2-oxo-7-propoxychromene-3-carboxamide
CID 134138941
4-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propoxyphenyl]benzoic acid;molecular hydrogen
CID 162055148
N-[1-hydroxy-2-(1H-indol-3-yl)ethyl]-5-(3-phenylphenyl)-2-propoxybenzamide
CID 143405655
N-[4-(4-fluorophenoxy)butyl]-2-(1H-indol-3-yl)acetamide
CID 17405014

Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid?
The IUPAC name of 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid (CID 87790391) is 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid.
What is the SMILES notation for 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid?
The canonical SMILES for 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid is CCCOc1ccc(-c2cc(C)c(Cc3c[nH]c4ccccc34)c(C(=O)O)c2C(=O)NCC)cc1.
What is the InChIKey of 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid?
The InChIKey is NGFSTALWTLGILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4/c1-4-14-35-21-12-10-19(11-13-21)24-15-18(3)23(27(29(33)34)26(24)28(32)30-5-2)16-20-17-31-25-9-7-6-8-22(20)25/h6-13,15,17,31H,4-5,14,16H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid?
2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid has a molecular weight of 470.57 g/mol, XLogP of 5.97, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid is sourced from PubChem (CID 87790391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).