3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea

C27H32N4O — CID 54394024

IUPAC3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea
SMILESCCCCN(C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)c1ccccc1
InChIInChI=1S/C27H32N4O/c1-2-3-15-31(22-8-5-4-6-9-22)27(32)29-21-11-12-26-24(18-21)25(19-28-26)20-13-16-30-14-7-10-23(30)17-20/h4-6,8-9,11-13,18-19,23,28H,2-3,7,10,14-17H2,1H3,(H,29,32)
InChIKeyVIQUGTMOPDKBFH-UHFFFAOYSA-N
MW428.58 g/mol
LogP6.26
Rot. Bonds6

About 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea

3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea (PubChem CID 54394024) has the molecular formula C27H32N4O and a molecular weight of 428.58 g/mol. Its IUPAC name is 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea.

Molecular Properties

Compound Name3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea
PubChem CID54394024
Molecular FormulaC27H32N4O
Molecular Weight428.58 g/mol
Exact Mass428.26
IUPAC Name3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea
SMILESCCCCN(C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)c1ccccc1
InChIInChI=1S/C27H32N4O/c1-2-3-15-31(22-8-5-4-6-9-22)27(32)29-21-11-12-26-24(18-21)25(19-28-26)20-13-16-30-14-7-10-23(30)17-20/h4-6,8-9,11-13,18-19,23,28H,2-3,7,10,14-17H2,1H3,(H,29,32)
InChIKeyVIQUGTMOPDKBFH-UHFFFAOYSA-N
XLogP6.26
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea
CID 57305851
N-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-4-ethoxybutanamide
CID 54246048
N-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-4-fluorobenzamide
CID 15389763
N-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-indol-5-yl]-2-butan-2-ylsulfonylbenzamide
CID 67570935
[3-[(8aR)-1,2,3,5,8,8a-hexahydroindolizin-7-yl]-1H-indol-5-yl]-phenylmethanone
CID 20585154
3-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propylurea
CID 67570741
3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1,1-dipropylurea
CID 67570374
1-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-3-(2,4-diiodophenyl)thiourea
CID 54427163
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
3-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-1-butyl-1-propan-2-ylurea
CID 67674675
1-[3-(4,6,7,8,9,9a-hexahydro-1H-quinolizin-2-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-3-(4-bromo-3-chlorophenyl)urea
CID 67570700
N-[3-(1-pentan-2-yl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]benzamide;N-[3-(1-pentyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indol-5-yl]benzamide
CID 158913056

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea?
The IUPAC name of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea (CID 54394024) is 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea.
What is the SMILES notation for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea?
The canonical SMILES for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea is CCCCN(C(=O)Nc1ccc2[nH]cc(C3=CCN4CCCC4C3)c2c1)c1ccccc1.
What is the InChIKey of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea?
The InChIKey is VIQUGTMOPDKBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O/c1-2-3-15-31(22-8-5-4-6-9-22)27(32)29-21-11-12-26-24(18-21)25(19-28-26)20-13-16-30-14-7-10-23(30)17-20/h4-6,8-9,11-13,18-19,23,28H,2-3,7,10,14-17H2,1H3,(H,29,32).
What are the key properties of 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea?
3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea has a molecular weight of 428.58 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea is sourced from PubChem (CID 54394024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).