1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole

C115H105Cl5F7IN12O14 — CID 159578502

IUPAC1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole
SMILESCC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@H]2CCOC2)c1.CC(F)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(ccn2[C@H]2CCOC2)c1
InChIInChI=1S/C32H30ClF3N2O3.C18H15ClN2O3.2C18H17ClN2O.C12H12N2O3.C11H10F4N2O3.C6H4ClI/c1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;19-14-3-1-12(2-4-14)18-10-13-9-15(21(22)23)5-6-17(13)20(18)16-7-8-24-11-16;2*19-14-3-1-12(2-4-14)18-10-13-9-15(20)5-6-17(13)21(18)16-7-8-22-11-16;15-14(16)10-1-2-12-9(7-10)3-5-13(12)11-4-6-17-8-11;1-11(14,15)10(20)17-4-5-2-6(9(18)19)7(8(12)13)16-3-5;7-5-1-3-6(8)4-2-5/h3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;1-6,9-10,16H,7-8,11H2;2*1-6,9-10,16H,7-8,11,20H2;1-3,5,7,11H,4,6,8H2;2-3,8H,4H2,1H3,(H,17,20)(H,18,19);1-4H/t24-;3*16-;11-;;/m00000../s1
InChIKeyMISCTVHQFRGHTN-VEZOZDOJSA-N
MW2316.33 g/mol
LogP29.22
Rot. Bonds24

About 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole

1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole (PubChem CID 159578502) has the molecular formula C115H105Cl5F7IN12O14 and a molecular weight of 2316.33 g/mol. Its IUPAC name is 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole.

Molecular Properties

Compound Name1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole
PubChem CID159578502
Molecular FormulaC115H105Cl5F7IN12O14
Molecular Weight2316.33 g/mol
Exact Mass2312.52
IUPAC Name1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole
SMILESCC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@H]2CCOC2)c1.CC(F)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(ccn2[C@H]2CCOC2)c1
InChIInChI=1S/C32H30ClF3N2O3.C18H15ClN2O3.2C18H17ClN2O.C12H12N2O3.C11H10F4N2O3.C6H4ClI/c1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;19-14-3-1-12(2-4-14)18-10-13-9-15(21(22)23)5-6-17(13)20(18)16-7-8-24-11-16;2*19-14-3-1-12(2-4-14)18-10-13-9-15(20)5-6-17(13)21(18)16-7-8-22-11-16;15-14(16)10-1-2-12-9(7-10)3-5-13(12)11-4-6-17-8-11;1-11(14,15)10(20)17-4-5-2-6(9(18)19)7(8(12)13)16-3-5;7-5-1-3-6(8)4-2-5/h3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;1-6,9-10,16H,7-8,11H2;2*1-6,9-10,16H,7-8,11,20H2;1-3,5,7,11H,4,6,8H2;2-3,8H,4H2,1H3,(H,17,20)(H,18,19);1-4H/t24-;3*16-;11-;;/m00000../s1
InChIKeyMISCTVHQFRGHTN-VEZOZDOJSA-N
XLogP29.22
TPSA335.44 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms154
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002316.33
LogP ≤ 529.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole?
The IUPAC name of 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole (CID 159578502) is 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole.
What is the SMILES notation for 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole?
The canonical SMILES for 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole is CC(C)(F)C(=O)CCc1cnc(C(F)F)c(C(=O)Cc2ccc3c(c2)cc(-c2ccc(Cl)cc2)n3[C@H]2CCOC2)c1.CC(F)(F)C(=O)NCc1cnc(C(F)F)c(C(=O)O)c1.Clc1ccc(I)cc1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.Nc1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(c1)cc(-c1ccc(Cl)cc1)n2[C@H]1CCOC1.O=[N+]([O-])c1ccc2c(ccn2[C@H]2CCOC2)c1.
What is the InChIKey of 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole?
The InChIKey is MISCTVHQFRGHTN-VEZOZDOJSA-N. The full InChI is InChI=1S/C32H30ClF3N2O3.C18H15ClN2O3.2C18H17ClN2O.C12H12N2O3.C11H10F4N2O3.C6H4ClI/c1-32(2,36)29(40)10-4-20-14-25(30(31(34)35)37-17-20)28(39)15-19-3-9-26-22(13-19)16-27(21-5-7-23(33)8-6-21)38(26)24-11-12-41-18-24;19-14-3-1-12(2-4-14)18-10-13-9-15(21(22)23)5-6-17(13)20(18)16-7-8-24-11-16;2*19-14-3-1-12(2-4-14)18-10-13-9-15(20)5-6-17(13)21(18)16-7-8-22-11-16;15-14(16)10-1-2-12-9(7-10)3-5-13(12)11-4-6-17-8-11;1-11(14,15)10(20)17-4-5-2-6(9(18)19)7(8(12)13)16-3-5;7-5-1-3-6(8)4-2-5/h3,5-9,13-14,16-17,24,31H,4,10-12,15,18H2,1-2H3;1-6,9-10,16H,7-8,11H2;2*1-6,9-10,16H,7-8,11,20H2;1-3,5,7,11H,4,6,8H2;2-3,8H,4H2,1H3,(H,17,20)(H,18,19);1-4H/t24-;3*16-;11-;;/m00000../s1.
What are the key properties of 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole?
1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole has a molecular weight of 2316.33 g/mol, XLogP of 29.22, 24 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-iodobenzene;2-(4-chlorophenyl)-5-nitro-1-[(3S)-oxolan-3-yl]indole;bis(2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-amine);1-[5-[2-[2-(4-chlorophenyl)-1-[(3S)-oxolan-3-yl]indol-5-yl]acetyl]-6-(difluoromethyl)-3-pyridinyl]-4-fluoro-4-methylpentan-3-one;2-(difluoromethyl)-5-[(2,2-difluoropropanoylamino)methyl]pyridine-3-carboxylic acid;5-nitro-1-[(3S)-oxolan-3-yl]indole is sourced from PubChem (CID 159578502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).