1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C20H27FN4O2 — CID 119310451

IUPAC1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(C(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C20H27FN4O2/c21-14-5-7-15(8-6-14)22-20(27)23-16-9-10-25(12-16)19(26)18-11-13-3-1-2-4-17(13)24-18/h5-8,13,16-18,24H,1-4,9-12H2,(H2,22,23,27)
InChIKeyYPGMYONBVSHLLS-UHFFFAOYSA-N
MW374.46 g/mol
LogP2.47
Rot. Bonds3

About 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 119310451) has the molecular formula C20H27FN4O2 and a molecular weight of 374.46 g/mol. Its IUPAC name is 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID119310451
Molecular FormulaC20H27FN4O2
Molecular Weight374.46 g/mol
Exact Mass374.21
IUPAC Name1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(C(=O)C2CC3CCCCC3N2)C1
InChIInChI=1S/C20H27FN4O2/c21-14-5-7-15(8-6-14)22-20(27)23-16-9-10-25(12-16)19(26)18-11-13-3-1-2-4-17(13)24-18/h5-8,13,16-18,24H,1-4,9-12H2,(H2,22,23,27)
InChIKeyYPGMYONBVSHLLS-UHFFFAOYSA-N
XLogP2.47
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516
1-(4-fluorophenyl)-3-[1-(piperidine-4-carbonyl)pyrrolidin-3-yl]urea
CID 119310459
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 119326399
1-[[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)piperidin-3-yl]methyl]-3-(4-methylphenyl)urea;hydrochloride
CID 119310819
1-(4-fluorophenyl)-3-[(3R)-1-(2-methylbenzoyl)pyrrolidin-3-yl]urea
CID 95288232
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 119289725
2-[4-[(4-fluorophenyl)carbamoylamino]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 119182618
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[4-(2,4-difluorobenzoyl)piperazin-1-yl]methanone
CID 119316312
N-[1-(phenylcarbamoyl)piperidin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119276912
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
CID 119890627
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114678313
1-(4-chlorophenyl)-3-[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]urea
CID 110874683

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 119310451) is 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)C2CC3CCCCC3N2)C1.
What is the InChIKey of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is YPGMYONBVSHLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2/c21-14-5-7-15(8-6-14)22-20(27)23-16-9-10-25(12-16)19(26)18-11-13-3-1-2-4-17(13)24-18/h5-8,13,16-18,24H,1-4,9-12H2,(H2,22,23,27).
What are the key properties of 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 374.46 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 119310451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).