1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea

C27H29N3OS — CID 71843816

IUPAC1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea
SMILESO=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12)NC1CCCCC1
InChIInChI=1S/C27H29N3OS/c31-27(29-21-12-5-2-6-13-21)28-18-23-22-14-7-8-15-24(22)30(19-20-10-3-1-4-11-20)26(23)25-16-9-17-32-25/h1,3-4,7-11,14-17,21H,2,5-6,12-13,18-19H2,(H2,28,29,31)
InChIKeyLIQZUEANHGQIKL-UHFFFAOYSA-N
MW443.62 g/mol
LogP6.55
Rot. Bonds6

About 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea

1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea (PubChem CID 71843816) has the molecular formula C27H29N3OS and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea
PubChem CID71843816
Molecular FormulaC27H29N3OS
Molecular Weight443.62 g/mol
Exact Mass443.20
IUPAC Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea
SMILESO=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12)NC1CCCCC1
InChIInChI=1S/C27H29N3OS/c31-27(29-21-12-5-2-6-13-21)28-18-23-22-14-7-8-15-24(22)30(19-20-10-3-1-4-11-20)26(23)25-16-9-17-32-25/h1,3-4,7-11,14-17,21H,2,5-6,12-13,18-19H2,(H2,28,29,31)
InChIKeyLIQZUEANHGQIKL-UHFFFAOYSA-N
XLogP6.55
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.62
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea?
The IUPAC name of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea (CID 71843816) is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea is O=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12)NC1CCCCC1.
What is the InChIKey of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea?
The InChIKey is LIQZUEANHGQIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3OS/c31-27(29-21-12-5-2-6-13-21)28-18-23-22-14-7-8-15-24(22)30(19-20-10-3-1-4-11-20)26(23)25-16-9-17-32-25/h1,3-4,7-11,14-17,21H,2,5-6,12-13,18-19H2,(H2,28,29,31).
What are the key properties of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea?
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea has a molecular weight of 443.62 g/mol, XLogP of 6.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-cyclohexylurea is sourced from PubChem (CID 71843816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).