1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea

C24H23N5O — CID 54074413

IUPAC1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea
SMILESCn1ccc2cc(NC(=O)Nc3ccc(/C(N)=N/Cc4ccccc4)cc3)ccc21
InChIInChI=1S/C24H23N5O/c1-29-14-13-19-15-21(11-12-22(19)29)28-24(30)27-20-9-7-18(8-10-20)23(25)26-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H2,25,26)(H2,27,28,30)
InChIKeyMIRILSJTSQZMBT-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.73
Rot. Bonds5

About 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea

1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea (PubChem CID 54074413) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea.

Molecular Properties

Compound Name1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea
PubChem CID54074413
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea
SMILESCn1ccc2cc(NC(=O)Nc3ccc(/C(N)=N/Cc4ccccc4)cc3)ccc21
InChIInChI=1S/C24H23N5O/c1-29-14-13-19-15-21(11-12-22(19)29)28-24(30)27-20-9-7-18(8-10-20)23(25)26-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H2,25,26)(H2,27,28,30)
InChIKeyMIRILSJTSQZMBT-UHFFFAOYSA-N
XLogP4.73
TPSA84.44 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylindol-5-yl)-3-phenylurea;hydrochloride
CID 45259292
1-(3-carbamimidoylphenyl)-3-(1-methylindol-5-yl)urea;hydroiodide
CID 67768152
1-[3-[1-(benzylamino)ethyl]phenyl]-3-(1-methylindol-5-yl)urea
CID 54139254
1-(1-methylindol-5-yl)-3-(2-methylquinolin-4-yl)urea;hydrochloride
CID 67733477
4-tert-butyl-N-(1-methylindol-5-yl)benzamide
CID 70990201
1-[4-(N'-ethylcarbamimidoyl)phenyl]-3-[4-[[4-(N'-ethylcarbamimidoyl)phenyl]carbamoylamino]phenyl]urea;dihydrochloride
CID 131876778
1-methyl-N-(2-phenylethyl)indol-5-amine
CID 82539257
3-amino-3-methyl-N-(1-methylindol-5-yl)butanamide
CID 110838357
3-amino-2-methyl-N-(1-methylindol-5-yl)propanamide
CID 110838398
1-(1-methylindol-5-yl)-3-quinolin-4-ylurea;hydrochloride
CID 18475688
N-(1-methylindol-5-yl)-2-(1-methylpyrrol-2-yl)acetamide
CID 138964414
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(1-methylindol-5-yl)urea
CID 121239700

Frequently Asked Questions

What is the IUPAC name of 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea?
The IUPAC name of 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea (CID 54074413) is 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea.
What is the SMILES notation for 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea?
The canonical SMILES for 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea is Cn1ccc2cc(NC(=O)Nc3ccc(/C(N)=N/Cc4ccccc4)cc3)ccc21.
What is the InChIKey of 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea?
The InChIKey is MIRILSJTSQZMBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-29-14-13-19-15-21(11-12-22(19)29)28-24(30)27-20-9-7-18(8-10-20)23(25)26-16-17-5-3-2-4-6-17/h2-15H,16H2,1H3,(H2,25,26)(H2,27,28,30).
What are the key properties of 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea?
1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea has a molecular weight of 397.48 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(N'-benzylcarbamimidoyl)phenyl]-3-(1-methylindol-5-yl)urea is sourced from PubChem (CID 54074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).