1-(1H-indol-6-yl)-3-(4-octylphenyl)urea

C23H29N3O — CID 155412325

IUPAC1-(1H-indol-6-yl)-3-(4-octylphenyl)urea
SMILESCCCCCCCCc1ccc(NC(=O)Nc2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C23H29N3O/c1-2-3-4-5-6-7-8-18-9-12-20(13-10-18)25-23(27)26-21-14-11-19-15-16-24-22(19)17-21/h9-17,24H,2-8H2,1H3,(H2,25,26,27)
InChIKeyZYFFVUGYMQYGRZ-UHFFFAOYSA-N
MW363.51 g/mol
LogP6.71
Rot. Bonds9

About 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea

1-(1H-indol-6-yl)-3-(4-octylphenyl)urea (PubChem CID 155412325) has the molecular formula C23H29N3O and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea.

Molecular Properties

Compound Name1-(1H-indol-6-yl)-3-(4-octylphenyl)urea
PubChem CID155412325
Molecular FormulaC23H29N3O
Molecular Weight363.51 g/mol
Exact Mass363.23
IUPAC Name1-(1H-indol-6-yl)-3-(4-octylphenyl)urea
SMILESCCCCCCCCc1ccc(NC(=O)Nc2ccc3cc[nH]c3c2)cc1
InChIInChI=1S/C23H29N3O/c1-2-3-4-5-6-7-8-18-9-12-20(13-10-18)25-23(27)26-21-14-11-19-15-16-24-22(19)17-21/h9-17,24H,2-8H2,1H3,(H2,25,26,27)
InChIKeyZYFFVUGYMQYGRZ-UHFFFAOYSA-N
XLogP6.71
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 56.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1H-indol-6-yl)-3-pentylurea
CID 155412349
1-(4-butylphenyl)-3-naphthalen-2-ylurea
CID 17265768
1-(2-ethylphenyl)-3-(1H-indol-6-yl)urea
CID 17181458
1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-(4-butylphenyl)-3-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-yl)urea
CID 44536218
1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea
CID 15020210
1-(4-butylphenyl)-3-(4-ethylphenyl)urea
CID 4616049
1-(4-butylphenyl)-3-(3,4-dimethylphenyl)urea
CID 108894025
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
1-(2-bromoethyl)-3-(4-heptylphenyl)urea
CID 86013146
1-(2-chloroethyl)-3-(4-decylphenyl)urea
CID 10382534
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea?
The IUPAC name of 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea (CID 155412325) is 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea.
What is the SMILES notation for 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea?
The canonical SMILES for 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea is CCCCCCCCc1ccc(NC(=O)Nc2ccc3cc[nH]c3c2)cc1.
What is the InChIKey of 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea?
The InChIKey is ZYFFVUGYMQYGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O/c1-2-3-4-5-6-7-8-18-9-12-20(13-10-18)25-23(27)26-21-14-11-19-15-16-24-22(19)17-21/h9-17,24H,2-8H2,1H3,(H2,25,26,27).
What are the key properties of 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea?
1-(1H-indol-6-yl)-3-(4-octylphenyl)urea has a molecular weight of 363.51 g/mol, XLogP of 6.71, 9 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-6-yl)-3-(4-octylphenyl)urea is sourced from PubChem (CID 155412325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).