methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate

C29H30N2O5 — CID 87790419

IUPACmethyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate
SMILESCCCOc1ccc(-c2cc(-c3c[nH]c4ccccc34)c(C(=O)OC)c(OC)c2C(=O)NCC)cc1
InChIInChI=1S/C29H30N2O5/c1-5-15-36-19-13-11-18(12-14-19)21-16-22(23-17-31-24-10-8-7-9-20(23)24)26(29(33)35-4)27(34-3)25(21)28(32)30-6-2/h7-14,16-17,31H,5-6,15H2,1-4H3,(H,30,32)
InChIKeyIYQAIDGRPOWCDF-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.84
Rot. Bonds9

About methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate

methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate (PubChem CID 87790419) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate
PubChem CID87790419
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Namemethyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate
SMILESCCCOc1ccc(-c2cc(-c3c[nH]c4ccccc34)c(C(=O)OC)c(OC)c2C(=O)NCC)cc1
InChIInChI=1S/C29H30N2O5/c1-5-15-36-19-13-11-18(12-14-19)21-16-22(23-17-31-24-10-8-7-9-20(23)24)26(29(33)35-4)27(34-3)25(21)28(32)30-6-2/h7-14,16-17,31H,5-6,15H2,1-4H3,(H,30,32)
InChIKeyIYQAIDGRPOWCDF-UHFFFAOYSA-N
XLogP5.84
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(ethylcarbamoyl)-6-(1H-indol-3-ylmethyl)-5-methyl-3-(4-propoxyphenyl)benzoic acid
CID 87790391
methyl 2-[2-(ethylcarbamoyl)-3-(1H-indol-3-yl)phenyl]benzoate
CID 69340604
methyl 3-(4-methoxyphenyl)-1H-indole-6-carboxylate
CID 15428719
methyl 2-(1H-indol-3-yl)benzoate
CID 67678189
N-[2-(4-ethylphenoxy)ethyl]-2-(1H-indol-3-yl)acetamide
CID 113100092
3-(4-propoxyphenyl)-1H-pyrrolo[2,3-b]pyridine
CID 58087873
5-(2-fluoro-5-methoxyphenyl)-N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxybenzamide
CID 159935743
N-[2-[2-(1H-indol-3-ylmethylidene)hydrazinyl]-2-oxoethyl]-4-propoxybenzamide
CID 136806694
N-(1H-indol-3-ylmethyl)-4-propoxyaniline
CID 62327281
methyl 2-(1H-indol-3-yl)pyridine-3-carboxylate
CID 15287367
methyl 3-amino-4-(1H-indol-3-yl)benzoate
CID 175425319
methyl 2-[(2-chlorobenzoyl)amino]-4-(4-propoxyphenyl)thiophene-3-carboxylate
CID 2241801

Frequently Asked Questions

What is the IUPAC name of methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate?
The IUPAC name of methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate (CID 87790419) is methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate.
What is the SMILES notation for methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate?
The canonical SMILES for methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate is CCCOc1ccc(-c2cc(-c3c[nH]c4ccccc34)c(C(=O)OC)c(OC)c2C(=O)NCC)cc1.
What is the InChIKey of methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate?
The InChIKey is IYQAIDGRPOWCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-15-36-19-13-11-18(12-14-19)21-16-22(23-17-31-24-10-8-7-9-20(23)24)26(29(33)35-4)27(34-3)25(21)28(32)30-6-2/h7-14,16-17,31H,5-6,15H2,1-4H3,(H,30,32).
What are the key properties of methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate?
methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate has a molecular weight of 486.57 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(ethylcarbamoyl)-6-(1H-indol-3-yl)-2-methoxy-4-(4-propoxyphenyl)benzoate is sourced from PubChem (CID 87790419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).