methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate

C27H27N3O5 — CID 46354806

IUPACmethyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCC(c1ccc(OC)c(OC)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C27H27N3O5/c1-33-24-13-12-17(14-25(24)34-2)20(21-16-28-22-10-6-4-8-18(21)22)15-29-27(32)30-23-11-7-5-9-19(23)26(31)35-3/h4-14,16,20,28H,15H2,1-3H3,(H2,29,30,32)
InChIKeyUGMFVNFYBMRRFG-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.93
Rot. Bonds8

About methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate

methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate (PubChem CID 46354806) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate
PubChem CID46354806
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Namemethyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)NCC(c1ccc(OC)c(OC)c1)c1c[nH]c2ccccc12
InChIInChI=1S/C27H27N3O5/c1-33-24-13-12-17(14-25(24)34-2)20(21-16-28-22-10-6-4-8-18(21)22)15-29-27(32)30-23-11-7-5-9-19(23)26(31)35-3/h4-14,16,20,28H,15H2,1-3H3,(H2,29,30,32)
InChIKeyUGMFVNFYBMRRFG-UHFFFAOYSA-N
XLogP4.93
TPSA101.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-ethylphenyl)urea
CID 92876005
1-(2,5-difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 46354820
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylphenyl)urea
CID 92892911
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92892882
N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 29204635
1-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 47014420
1-(2,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92875953
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92876039
4-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 46521063
1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801474
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119692889

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate (CID 46354806) is methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate is COC(=O)c1ccccc1NC(=O)NCC(c1ccc(OC)c(OC)c1)c1c[nH]c2ccccc12.
What is the InChIKey of methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate?
The InChIKey is UGMFVNFYBMRRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-33-24-13-12-17(14-25(24)34-2)20(21-16-28-22-10-6-4-8-18(21)22)15-29-27(32)30-23-11-7-5-9-19(23)26(31)35-3/h4-14,16,20,28H,15H2,1-3H3,(H2,29,30,32).
What are the key properties of methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate?
methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate has a molecular weight of 473.53 g/mol, XLogP of 4.93, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate is sourced from PubChem (CID 46354806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).