1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea

C23H30N4O — CID 92876056

IUPAC1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea
SMILESCCn1cc([C@@H](CNC(=O)NCCC(C)C)c2cccnc2)c2ccccc21
InChIInChI=1S/C23H30N4O/c1-4-27-16-21(19-9-5-6-10-22(19)27)20(18-8-7-12-24-14-18)15-26-23(28)25-13-11-17(2)3/h5-10,12,14,16-17,20H,4,11,13,15H2,1-3H3,(H2,25,26,28)/t20-/m0/s1
InChIKeyLNWHMRLOYBEDMI-FQEVSTJZSA-N
MW378.52 g/mol
LogP4.53
Rot. Bonds8

About 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea

1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea (PubChem CID 92876056) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea
PubChem CID92876056
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea
SMILESCCn1cc([C@@H](CNC(=O)NCCC(C)C)c2cccnc2)c2ccccc21
InChIInChI=1S/C23H30N4O/c1-4-27-16-21(19-9-5-6-10-22(19)27)20(18-8-7-12-24-14-18)15-26-23(28)25-13-11-17(2)3/h5-10,12,14,16-17,20H,4,11,13,15H2,1-3H3,(H2,25,26,28)/t20-/m0/s1
InChIKeyLNWHMRLOYBEDMI-FQEVSTJZSA-N
XLogP4.53
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea
CID 92876057
1-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]-3-(4-methylphenyl)urea
CID 92892988
1-(3,4-dimethylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 92892974
1-(2-chlorophenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801418
1-(4-methoxyphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801348
1-(3-fluoro-4-methylphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801401
3-(1-ethylindol-3-yl)-3-(4-fluorophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 42801286
1-(3-methoxyphenyl)-3-[2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 50801412
1-(4-bromo-3-methylphenyl)-3-[(2R)-2-(1-methylindol-3-yl)-2-pyridin-3-ylethyl]urea
CID 92876063
N-(3-methylbutyl)-N'-(pyridin-3-ylmethyl)propanediamide
CID 108947636
2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethoxyanilino)-N-(3-methylbutyl)-2-pyridin-3-ylacetamide
CID 3198532
N-(3-methylbutyl)-3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 3336287

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea (CID 92876056) is 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea is CCn1cc([C@@H](CNC(=O)NCCC(C)C)c2cccnc2)c2ccccc21.
What is the InChIKey of 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea?
The InChIKey is LNWHMRLOYBEDMI-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H30N4O/c1-4-27-16-21(19-9-5-6-10-22(19)27)20(18-8-7-12-24-14-18)15-26-23(28)25-13-11-17(2)3/h5-10,12,14,16-17,20H,4,11,13,15H2,1-3H3,(H2,25,26,28)/t20-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea?
1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea has a molecular weight of 378.52 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-ethylindol-3-yl)-2-pyridin-3-ylethyl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 92876056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).