1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea

C16H19N3O2 — CID 111630800

IUPAC1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea
SMILESO=C(NCc1cc2ccccc2[nH]1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19N3O2/c20-10-11-5-6-13(7-11)19-16(21)17-9-14-8-12-3-1-2-4-15(12)18-14/h1-6,8,11,13,18,20H,7,9-10H2,(H2,17,19,21)/t11-,13+/m0/s1
InChIKeyGTXMDPDTCOXHBN-WCQYABFASA-N
MW285.35 g/mol
LogP1.90
Rot. Bonds4

About 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea

1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea (PubChem CID 111630800) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea
PubChem CID111630800
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea
SMILESO=C(NCc1cc2ccccc2[nH]1)N[C@@H]1C=C[C@H](CO)C1
InChIInChI=1S/C16H19N3O2/c20-10-11-5-6-13(7-11)19-16(21)17-9-14-8-12-3-1-2-4-15(12)18-14/h1-6,8,11,13,18,20H,7,9-10H2,(H2,17,19,21)/t11-,13+/m0/s1
InChIKeyGTXMDPDTCOXHBN-WCQYABFASA-N
XLogP1.90
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea?
The IUPAC name of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea (CID 111630800) is 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea?
The canonical SMILES for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea is O=C(NCc1cc2ccccc2[nH]1)N[C@@H]1C=C[C@H](CO)C1.
What is the InChIKey of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea?
The InChIKey is GTXMDPDTCOXHBN-WCQYABFASA-N. The full InChI is InChI=1S/C16H19N3O2/c20-10-11-5-6-13(7-11)19-16(21)17-9-14-8-12-3-1-2-4-15(12)18-14/h1-6,8,11,13,18,20H,7,9-10H2,(H2,17,19,21)/t11-,13+/m0/s1.
What are the key properties of 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea?
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea has a molecular weight of 285.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-(1H-indol-2-ylmethyl)urea is sourced from PubChem (CID 111630800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).