1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

C19H27N3O2 — CID 71917851

IUPAC1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCCCN1CCc2ccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc21
InChIInChI=1S/C19H27N3O2/c1-2-3-9-22-10-8-15-5-7-17(12-18(15)22)21-19(24)20-16-6-4-14(11-16)13-23/h4-7,12,14,16,23H,2-3,8-11,13H2,1H3,(H2,20,21,24)/t14-,16+/m0/s1
InChIKeyQJKAHQMLQJPJEH-GOEBONIOSA-N
MW329.44 g/mol
LogP2.91
Rot. Bonds6

About 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea

1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (PubChem CID 71917851) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.

Molecular Properties

Compound Name1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
PubChem CID71917851
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
SMILESCCCCN1CCc2ccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc21
InChIInChI=1S/C19H27N3O2/c1-2-3-9-22-10-8-15-5-7-17(12-18(15)22)21-19(24)20-16-6-4-14(11-16)13-23/h4-7,12,14,16,23H,2-3,8-11,13H2,1H3,(H2,20,21,24)/t14-,16+/m0/s1
InChIKeyQJKAHQMLQJPJEH-GOEBONIOSA-N
XLogP2.91
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(1-butyl-2,3-dihydroindol-6-yl)-2-propylsulfonylacetamide
CID 71918240
1-(1-butylpiperidin-4-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630831
N,1-dipentyl-2,3-dihydroindol-6-amine
CID 70410805
1-(4-bromo-3-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111637055
N-(1-butyl-2,3-dihydroindol-6-yl)-2-(1,2-oxazol-3-yl)acetamide
CID 71918236
1-hexyl-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630279
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]urea
CID 111631453
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-ylsulfanylmethyl)phenyl]urea
CID 71864257
1-[2-(2,3-dihydroindol-1-yl)propyl]-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111630627
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[3-(propan-2-yloxymethyl)phenyl]urea
CID 111631339
1-(2,5-dimethylphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631440

Frequently Asked Questions

What is the IUPAC name of 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The IUPAC name of 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea (CID 71917851) is 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea.
What is the SMILES notation for 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The canonical SMILES for 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is CCCCN1CCc2ccc(NC(=O)N[C@@H]3C=C[C@H](CO)C3)cc21.
What is the InChIKey of 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
The InChIKey is QJKAHQMLQJPJEH-GOEBONIOSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-2-3-9-22-10-8-15-5-7-17(12-18(15)22)21-19(24)20-16-6-4-14(11-16)13-23/h4-7,12,14,16,23H,2-3,8-11,13H2,1H3,(H2,20,21,24)/t14-,16+/m0/s1.
What are the key properties of 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea?
1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea has a molecular weight of 329.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-butyl-2,3-dihydroindol-6-yl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea is sourced from PubChem (CID 71917851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).