1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea

C29H30N4O — CID 67669036

IUPAC1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea
SMILESO=C(Nc1ccccc1)N(c1ccccc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C29H30N4O/c34-29(31-22-8-3-1-4-9-22)33(23-10-5-2-6-11-23)25-13-14-28-26(19-25)27(20-30-28)21-15-17-32-16-7-12-24(32)18-21/h1-6,8-11,13-14,19-21,24,30H,7,12,15-18H2,(H,31,34)
InChIKeyCDMJPJRRUATUHP-UHFFFAOYSA-N
MW450.59 g/mol
LogP6.88
Rot. Bonds4

About 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea

1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea (PubChem CID 67669036) has the molecular formula C29H30N4O and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea.

Molecular Properties

Compound Name1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea
PubChem CID67669036
Molecular FormulaC29H30N4O
Molecular Weight450.59 g/mol
Exact Mass450.24
IUPAC Name1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea
SMILESO=C(Nc1ccccc1)N(c1ccccc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1
InChIInChI=1S/C29H30N4O/c34-29(31-22-8-3-1-4-9-22)33(23-10-5-2-6-11-23)25-13-14-28-26(19-25)27(20-30-28)21-15-17-32-16-7-12-24(32)18-21/h1-6,8-11,13-14,19-21,24,30H,7,12,15-18H2,(H,31,34)
InChIKeyCDMJPJRRUATUHP-UHFFFAOYSA-N
XLogP6.88
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.59
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea with MolForge

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Launch Full Analysis

Related Compounds

1-fluoro-1-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174406878
2-(1H-indol-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 152768012
1-ethyl-1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174394537
1-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1H-indol-5-yl]-3-(3-phenylpropyl)urea
CID 67676187
3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-pyrrolo[2,3-c]pyridine
CID 10131003
N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-5-chloro-3-methyl-1-benzothiophene-2-sulfonamide
CID 10207173
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
1-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1H-indol-5-yl]-3-(2,3-dibromophenyl)urea
CID 57290695
3-(3-pyrrolidin-1-ylcyclopentyl)-1H-indole-5-carbonitrile
CID 10333844
N-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1-benzofuran-5-yl]-N-ethylbenzamide
CID 54157401
3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1,1-diphenylthiourea
CID 57305851
3-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-1-butyl-1-phenylurea
CID 54394024

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea?
The IUPAC name of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea (CID 67669036) is 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea.
What is the SMILES notation for 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea?
The canonical SMILES for 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea is O=C(Nc1ccccc1)N(c1ccccc1)c1ccc2[nH]cc(C3CCN4CCCC4C3)c2c1.
What is the InChIKey of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea?
The InChIKey is CDMJPJRRUATUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O/c34-29(31-22-8-3-1-4-9-22)33(23-10-5-2-6-11-23)25-13-14-28-26(19-25)27(20-30-28)21-15-17-32-16-7-12-24(32)18-21/h1-6,8-11,13-14,19-21,24,30H,7,12,15-18H2,(H,31,34).
What are the key properties of 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea?
1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea has a molecular weight of 450.59 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea is sourced from PubChem (CID 67669036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).