1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea

C25H26N4O — CID 92892974

IUPAC1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
SMILESCc1ccc(NC(=O)NC[C@H](c2cccnc2)c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C25H26N4O/c1-17-10-11-20(13-18(17)2)28-25(30)27-15-22(19-7-6-12-26-14-19)23-16-29(3)24-9-5-4-8-21(23)24/h4-14,16,22H,15H2,1-3H3,(H2,27,28,30)/t22-/m1/s1
InChIKeyHBPLVAAALCTUKQ-JOCHJYFZSA-N
MW398.51 g/mol
LogP5.14
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea

1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea (PubChem CID 92892974) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
PubChem CID92892974
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
SMILESCc1ccc(NC(=O)NC[C@H](c2cccnc2)c2cn(C)c3ccccc23)cc1C
InChIInChI=1S/C25H26N4O/c1-17-10-11-20(13-18(17)2)28-25(30)27-15-22(19-7-6-12-26-14-19)23-16-29(3)24-9-5-4-8-21(23)24/h4-14,16,22H,15H2,1-3H3,(H2,27,28,30)/t22-/m1/s1
InChIKeyHBPLVAAALCTUKQ-JOCHJYFZSA-N
XLogP5.14
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.51
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methylphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801401
1-(4-bromo-3-methylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 92876063
1-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]-3-(4-methylphenyl)urea
CID 92892988
1-(3-methoxyphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801412
1-(4-methoxyphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801348
1-(2-chlorophenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801418
1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea
CID 92876056
1-[(2R)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea
CID 92876057
N-(3,4-dimethylphenyl)-3-(2-methoxyphenyl)-3-(1-methylindol-3-yl)propanamide
CID 42804466
1-[(2R)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 92875917
ethyl 4-[[(2R)-2-(1H-indol-3-yl)-2-pyridin-3-ylethyl]carbamoylamino]benzoate
CID 92892858
N-[(2S)-2-hydroxy-2-(1-methylindol-3-yl)ethyl]-N'-pyridin-3-yloxamide
CID 97414117

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea (CID 92892974) is 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea is Cc1ccc(NC(=O)NC[C@H](c2cccnc2)c2cn(C)c3ccccc23)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea?
The InChIKey is HBPLVAAALCTUKQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H26N4O/c1-17-10-11-20(13-18(17)2)28-25(30)27-15-22(19-7-6-12-26-14-19)23-16-29(3)24-9-5-4-8-21(23)24/h4-14,16,22H,15H2,1-3H3,(H2,27,28,30)/t22-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea?
1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea has a molecular weight of 398.51 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea is sourced from PubChem (CID 92892974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).