N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C41H39ClF2N4O3 — CID 123228293

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=C(\C)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3cc4ccc3CCc3ccc(cc3)CC4)ccc12
InChIInChI=1S/C41H39ClF2N4O3/c1-25(45)35-22-47(23-39(49)48-21-32(43)18-38(48)41(50)46-20-30-3-2-4-36(42)40(30)44)37-19-33(15-16-34(35)37)51-24-31-17-28-10-9-26-5-7-27(8-6-26)11-13-29(31)14-12-28/h2-8,12,14-17,19,22,32,38,45H,9-11,13,18,20-21,23-24H2,1H3,(H,46,50)/b45-25+
InChIKeyVEFHROCJWZOEDN-HBCCIHBTSA-N
MW709.24 g/mol
LogP7.54
Rot. Bonds9

About N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123228293) has the molecular formula C41H39ClF2N4O3 and a molecular weight of 709.24 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
PubChem CID123228293
Molecular FormulaC41H39ClF2N4O3
Molecular Weight709.24 g/mol
Exact Mass708.27
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
SMILES[H]/N=C(\C)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3cc4ccc3CCc3ccc(cc3)CC4)ccc12
InChIInChI=1S/C41H39ClF2N4O3/c1-25(45)35-22-47(23-39(49)48-21-32(43)18-38(48)41(50)46-20-30-3-2-4-36(42)40(30)44)37-19-33(15-16-34(35)37)51-24-31-17-28-10-9-26-5-7-27(8-6-26)11-13-29(31)14-12-28/h2-8,12,14-17,19,22,32,38,45H,9-11,13,18,20-21,23-24H2,1H3,(H,46,50)/b45-25+
InChIKeyVEFHROCJWZOEDN-HBCCIHBTSA-N
XLogP7.54
TPSA87.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.24
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-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

Related Compounds

1-[2-[3-acetyl-6-(tert-butylsulfamoylmethoxy)indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123167867
(2S,4R)-1-[2-(14-acetyl-12-azatetracyclo[8.5.2.24,7.011,15]nonadeca-1(15),4,6,10,13,16,18-heptaen-12-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118330253
1-[2-[3-acetyl-6-[[ethoxy(ethyl)phosphoryl]methoxy]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 123194080
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]oxymethyl-methylphosphinic acid
CID 130318487
propan-2-yl (2S)-2-[[[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]oxymethyl-[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]phosphoryl]amino]propanoate
CID 118333627
1-[2-[3-acetyl-6-[2-(methylsulfamoyl)acetyl]indol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118341300
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]-phenylphosphinic acid
CID 123887546
[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl] 3-(1,3-thiazol-4-yl)propanoate
CID 147878794
tert-butyl N-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]carbamate
CID 118322387
[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl] 2-(3-acetyl-5-hydroxyindol-1-yl)acetate
CID 123170377
methyl 3-acetyl-1-[2-[(2R,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carboxylate
CID 118341459
3-[3-acetyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]prop-2-ynoic acid
CID 118322942

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 123228293) is N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is [H]/N=C(\C)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2cc(OCc3cc4ccc3CCc3ccc(cc3)CC4)ccc12.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is VEFHROCJWZOEDN-HBCCIHBTSA-N. The full InChI is InChI=1S/C41H39ClF2N4O3/c1-25(45)35-22-47(23-39(49)48-21-32(43)18-38(48)41(50)46-20-30-3-2-4-36(42)40(30)44)37-19-33(15-16-34(35)37)51-24-31-17-28-10-9-26-5-7-27(8-6-26)11-13-29(31)14-12-28/h2-8,12,14-17,19,22,32,38,45H,9-11,13,18,20-21,23-24H2,1H3,(H,46,50)/b45-25+.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?
N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 709.24 g/mol, XLogP of 7.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-1-[2-[3-ethanimidoyl-6-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenylmethoxy)indol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123228293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).