1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea

C26H27N3O4 — CID 92876039

IUPAC1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4/c1-31-23-13-18(14-24(32-2)25(23)33-3)29-26(30)28-15-20(17-9-5-4-6-10-17)21-16-27-22-12-8-7-11-19(21)22/h4-14,16,20,27H,15H2,1-3H3,(H2,28,29,30)/t20-/m1/s1
InChIKeyOPOBCPNPZOHZHL-HXUWFJFHSA-N
MW445.52 g/mol
LogP5.15
Rot. Bonds8

About 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea

1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea (PubChem CID 92876039) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
PubChem CID92876039
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea
SMILESCOc1cc(NC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H27N3O4/c1-31-23-13-18(14-24(32-2)25(23)33-3)29-26(30)28-15-20(17-9-5-4-6-10-17)21-16-27-22-12-8-7-11-19(21)22/h4-14,16,20,27H,15H2,1-3H3,(H2,28,29,30)/t20-/m1/s1
InChIKeyOPOBCPNPZOHZHL-HXUWFJFHSA-N
XLogP5.15
TPSA84.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92875917
1-(3,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92892882
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-phenylurea
CID 27870739
1-[(2S)-2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 40880801
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(3-methylphenyl)urea
CID 92892911
1-(3-fluorophenyl)-3-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]urea
CID 92892940
1-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3-methylsulfanylphenyl)urea
CID 92876044
1-(2,4-dimethoxyphenyl)-3-[(2R)-2-(4-fluorophenyl)-2-(1H-indol-3-yl)ethyl]urea
CID 92875953
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-ethylphenyl)urea
CID 92876005
methyl 2-[[2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]carbamoylamino]benzoate
CID 46354806
1-(2,4-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801426
1-(2,5-dimethoxyphenyl)-3-[2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801474

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The IUPAC name of 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea (CID 92876039) is 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea.
What is the SMILES notation for 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The canonical SMILES for 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea is COc1cc(NC(=O)NC[C@H](c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
The InChIKey is OPOBCPNPZOHZHL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-31-23-13-18(14-24(32-2)25(23)33-3)29-26(30)28-15-20(17-9-5-4-6-10-17)21-16-27-22-12-8-7-11-19(21)22/h4-14,16,20,27H,15H2,1-3H3,(H2,28,29,30)/t20-/m1/s1.
What are the key properties of 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea?
1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea has a molecular weight of 445.52 g/mol, XLogP of 5.15, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(1H-indol-3-yl)-2-phenylethyl]-3-(3,4,5-trimethoxyphenyl)urea is sourced from PubChem (CID 92876039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).