3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole

C89H79Cl4F2N23O9 — CID 157443053

About 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole

3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole (PubChem CID 157443053) has the molecular formula C89H79Cl4F2N23O9 and a molecular weight of 1794.57 g/mol. Its IUPAC name is 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole.

Molecular Properties

• Compound Name: 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole
• PubChem CID: 157443053
• Molecular Formula: C89H79Cl4F2N23O9
• Molecular Weight: 1794.57 g/mol
• Exact Mass: 1791.52
• IUPAC Name: 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole
• SMILES: COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.Clc1ccnc(Cl)n1.Clc1nccc(-c2c[nH]c3ccccc23)n1.Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.c1ccc2[nH]ccc2c1
• InChI: InChI=1S/C25H29N7O3.C20H16FN5O3.C13H10ClN3.C12H8ClN3.C8H7N.C7H7FN2O3.C4H2Cl2N2/c1-29(2)12-13-30(3)22-15-24(35-5)20(14-23(22)32(33)34)28-25-26-11-10-19(27-25)18-16-31(4)21-9-7-6-8-17(18)21;1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2;1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11;13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10;1-2-4-8-7(3-1)5-6-9-8;1-13-7-2-4(8)6(10(11)12)3-5(7)9;5-3-1-2-7-4(6)8-3/h6-11,14-16H,12-13H2,1-5H3,(H,26,27,28);3-11H,1-2H3,(H,22,23,24);2-8H,1H3;1-7,15H;1-6,9H;2-3H,9H2,1H3;1-2H
• InChIKey: BRWZKAKTRRFVQP-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 388.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.57
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole?

The IUPAC name of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole (CID 157443053) is 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole.

What is the SMILES notation for 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole?

The canonical SMILES for 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole is COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(C)c3ccccc23)n1.Clc1ccnc(Cl)n1.Clc1nccc(-c2c[nH]c3ccccc23)n1.Cn1cc(-c2ccnc(Cl)n2)c2ccccc21.c1ccc2[nH]ccc2c1.

What is the InChIKey of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole?

The InChIKey is BRWZKAKTRRFVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.C20H16FN5O3.C13H10ClN3.C12H8ClN3.C8H7N.C7H7FN2O3.C4H2Cl2N2/c1-29(2)12-13-30(3)22-15-24(35-5)20(14-23(22)32(33)34)28-25-26-11-10-19(27-25)18-16-31(4)21-9-7-6-8-17(18)21;1-25-11-13(12-5-3-4-6-17(12)25)15-7-8-22-20(23-15)24-16-10-18(26(27)28)14(21)9-19(16)29-2;1-17-8-10(9-4-2-3-5-12(9)17)11-6-7-15-13(14)16-11;13-12-14-6-5-11(16-12)9-7-15-10-4-2-1-3-8(9)10;1-2-4-8-7(3-1)5-6-9-8;1-13-7-2-4(8)6(10(11)12)3-5(7)9;5-3-1-2-7-4(6)8-3/h6-11,14-16H,12-13H2,1-5H3,(H,26,27,28);3-11H,1-2H3,(H,22,23,24);2-8H,1H3;1-7,15H;1-6,9H;2-3H,9H2,1H3;1-2H.

What are the key properties of 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole?

3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole has a molecular weight of 1794.57 g/mol, XLogP of 20.57, 18 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloropyrimidin-4-yl)-1H-indole;3-(2-chloropyrimidin-4-yl)-1-methylindole;2,4-dichloropyrimidine;4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-1-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]-5-nitrobenzene-1,4-diamine;4-fluoro-2-methoxy-5-nitroaniline;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-(1-methylindol-3-yl)pyrimidin-2-amine;1H-indole is sourced from PubChem (CID 157443053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).