1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea

C26H23N3O2S — CID 45106591

IUPAC1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H23N3O2S/c30-26(27-16-20-10-6-14-31-20)28-17-22-21-11-4-5-12-23(21)29(18-19-8-2-1-3-9-19)25(22)24-13-7-15-32-24/h1-15H,16-18H2,(H2,27,28,30)
InChIKeyBEMJWTHKDQKMHX-UHFFFAOYSA-N
MW441.56 g/mol
LogP6.01
Rot. Bonds7

About 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea

1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea (PubChem CID 45106591) has the molecular formula C26H23N3O2S and a molecular weight of 441.56 g/mol. Its IUPAC name is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea
PubChem CID45106591
Molecular FormulaC26H23N3O2S
Molecular Weight441.56 g/mol
Exact Mass441.15
IUPAC Name1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea
SMILESO=C(NCc1ccco1)NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C26H23N3O2S/c30-26(27-16-20-10-6-14-31-20)28-17-22-21-11-4-5-12-23(21)29(18-19-8-2-1-3-9-19)25(22)24-13-7-15-32-24/h1-15H,16-18H2,(H2,27,28,30)
InChIKeyBEMJWTHKDQKMHX-UHFFFAOYSA-N
XLogP6.01
TPSA59.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.56
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(furan-2-ylmethyl)urea?
The IUPAC name of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea (CID 45106591) is 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea.
What is the SMILES notation for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea?
The canonical SMILES for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea is O=C(NCc1ccco1)NCc1c(-c2cccs2)n(Cc2ccccc2)c2ccccc12.
What is the InChIKey of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea?
The InChIKey is BEMJWTHKDQKMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O2S/c30-26(27-16-20-10-6-14-31-20)28-17-22-21-11-4-5-12-23(21)29(18-19-8-2-1-3-9-19)25(22)24-13-7-15-32-24/h1-15H,16-18H2,(H2,27,28,30).
What are the key properties of 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea?
1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea has a molecular weight of 441.56 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-2-thiophen-2-ylindol-3-yl)methyl]-3-(furan-2-ylmethyl)urea is sourced from PubChem (CID 45106591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).