N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide

C33H36FN3O3 — CID 90243068

IUPACN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4cc5ccccc5[nH]4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H36FN3O3/c1-3-39-30-17-21(18-31(40-4-2)32(30)22-9-11-24(34)12-10-22)20-37-16-15-25-27(13-14-29(25)37)36-33(38)28-19-23-7-5-6-8-26(23)35-28/h5-12,17-19,25,27,29,35H,3-4,13-16,20H2,1-2H3,(H,36,38)/t25-,27?,29+/m0/s1
InChIKeyXCNVZHYEUGPXSV-NTMAVVCTSA-N
MW541.67 g/mol
LogP6.55
Rot. Bonds9

About N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide

N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide (PubChem CID 90243068) has the molecular formula C33H36FN3O3 and a molecular weight of 541.67 g/mol. Its IUPAC name is N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide
PubChem CID90243068
Molecular FormulaC33H36FN3O3
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC NameN-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide
SMILESCCOc1cc(CN2CC[C@H]3C(NC(=O)c4cc5ccccc5[nH]4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C33H36FN3O3/c1-3-39-30-17-21(18-31(40-4-2)32(30)22-9-11-24(34)12-10-22)20-37-16-15-25-27(13-14-29(25)37)36-33(38)28-19-23-7-5-6-8-26(23)35-28/h5-12,17-19,25,27,29,35H,3-4,13-16,20H2,1-2H3,(H,36,38)/t25-,27?,29+/m0/s1
InChIKeyXCNVZHYEUGPXSV-NTMAVVCTSA-N
XLogP6.55
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide (CID 90243068) is N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide is CCOc1cc(CN2CC[C@H]3C(NC(=O)c4cc5ccccc5[nH]4)CC[C@H]32)cc(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide?
The InChIKey is XCNVZHYEUGPXSV-NTMAVVCTSA-N. The full InChI is InChI=1S/C33H36FN3O3/c1-3-39-30-17-21(18-31(40-4-2)32(30)22-9-11-24(34)12-10-22)20-37-16-15-25-27(13-14-29(25)37)36-33(38)28-19-23-7-5-6-8-26(23)35-28/h5-12,17-19,25,27,29,35H,3-4,13-16,20H2,1-2H3,(H,36,38)/t25-,27?,29+/m0/s1.
What are the key properties of N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide?
N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 90243068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).