1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea

C23H26N4O3 — CID 40506729

IUPAC1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea
SMILESCOc1cccc(N2C[C@@H](NC(=O)NCCn3c(C)cc4ccccc43)CC2=O)c1
InChIInChI=1S/C23H26N4O3/c1-16-12-17-6-3-4-9-21(17)26(16)11-10-24-23(29)25-18-13-22(28)27(15-18)19-7-5-8-20(14-19)30-2/h3-9,12,14,18H,10-11,13,15H2,1-2H3,(H2,24,25,29)/t18-/m0/s1
InChIKeyJKEQAOPSHROEAE-SFHVURJKSA-N
MW406.49 g/mol
LogP3.06
Rot. Bonds6

About 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea

1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea (PubChem CID 40506729) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea
PubChem CID40506729
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea
SMILESCOc1cccc(N2C[C@@H](NC(=O)NCCn3c(C)cc4ccccc43)CC2=O)c1
InChIInChI=1S/C23H26N4O3/c1-16-12-17-6-3-4-9-21(17)26(16)11-10-24-23(29)25-18-13-22(28)27(15-18)19-7-5-8-20(14-19)30-2/h3-9,12,14,18H,10-11,13,15H2,1-2H3,(H2,24,25,29)/t18-/m0/s1
InChIKeyJKEQAOPSHROEAE-SFHVURJKSA-N
XLogP3.06
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2-methylindol-1-yl)ethyl]-3-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969488
1-(3,3-diphenylpropyl)-3-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969759
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544271
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]urea
CID 7544280
4-methoxy-N-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]benzamide
CID 7548080
1-cycloheptyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544202
N-[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-2-phenylacetamide
CID 43970943
1-tert-butyl-3-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544056
1-[1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 16801428
1-(3,4-dimethylphenyl)-3-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 7544500
1-[(3R)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-(thiophen-2-ylmethyl)urea
CID 7215180
[1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969807

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea?
The IUPAC name of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea (CID 40506729) is 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea?
The canonical SMILES for 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea is COc1cccc(N2C[C@@H](NC(=O)NCCn3c(C)cc4ccccc43)CC2=O)c1.
What is the InChIKey of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea?
The InChIKey is JKEQAOPSHROEAE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-16-12-17-6-3-4-9-21(17)26(16)11-10-24-23(29)25-18-13-22(28)27(15-18)19-7-5-8-20(14-19)30-2/h3-9,12,14,18H,10-11,13,15H2,1-2H3,(H2,24,25,29)/t18-/m0/s1.
What are the key properties of 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea?
1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea has a molecular weight of 406.49 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-(3-methoxyphenyl)-5-oxopyrrolidin-3-yl]-3-[2-(2-methylindol-1-yl)ethyl]urea is sourced from PubChem (CID 40506729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).