1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea

C21H24N4O — CID 21129460

IUPAC1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea
SMILESO=C(NCCn1c2c(c3ccccc31)CCNCC2)Nc1ccccc1
InChIInChI=1S/C21H24N4O/c26-21(24-16-6-2-1-3-7-16)23-14-15-25-19-9-5-4-8-17(19)18-10-12-22-13-11-20(18)25/h1-9,22H,10-15H2,(H2,23,24,26)
InChIKeyPXCMVXPXWUETLK-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.15
Rot. Bonds4

About 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea

1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea (PubChem CID 21129460) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea.

Molecular Properties

Compound Name1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea
PubChem CID21129460
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea
SMILESO=C(NCCn1c2c(c3ccccc31)CCNCC2)Nc1ccccc1
InChIInChI=1S/C21H24N4O/c26-21(24-16-6-2-1-3-7-16)23-14-15-25-19-9-5-4-8-17(19)18-10-12-22-13-11-20(18)25/h1-9,22H,10-15H2,(H2,23,24,26)
InChIKeyPXCMVXPXWUETLK-UHFFFAOYSA-N
XLogP3.15
TPSA58.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methoxyphenyl)-3-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)propanamide;hydrochloride
CID 22396982
N-(3-methylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide
CID 21129490
6-[2-(benzenesulfonyl)ethyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 22396915
tert-butyl N-[2-(2,3-dihydro-1H-cyclopenta[b]indol-4-yl)ethyl]carbamate
CID 11392423
N-(2,3-dimethylphenyl)-2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)acetamide;hydrochloride
CID 22396810
2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)acetamide;hydrochloride
CID 22396833
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
6-[3-(4-bromophenoxy)propyl]-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indole
CID 91485829
2-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide;hydrochloride
CID 22396879
9-(3-phenylpropyl)-1,2,3,4-tetrahydropyrido[3,4-b]indole
CID 66587884
5-heptyl-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 66614798
tert-butyl N-[2-(1-oxo-3,4-dihydro-2H-pyrido[4,3-b]indol-5-yl)ethyl]carbamate
CID 118548650

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea?
The IUPAC name of 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea (CID 21129460) is 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea.
What is the SMILES notation for 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea?
The canonical SMILES for 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea is O=C(NCCn1c2c(c3ccccc31)CCNCC2)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea?
The InChIKey is PXCMVXPXWUETLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c26-21(24-16-6-2-1-3-7-16)23-14-15-25-19-9-5-4-8-17(19)18-10-12-22-13-11-20(18)25/h1-9,22H,10-15H2,(H2,23,24,26).
What are the key properties of 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea?
1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea has a molecular weight of 348.45 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-[2-(2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)ethyl]urea is sourced from PubChem (CID 21129460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).