methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)

C104H95N13O18+6 — CID 157381535

About methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)

methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) (PubChem CID 157381535) has the molecular formula C104H95N13O18+6 and a molecular weight of 1814.98 g/mol. Its IUPAC name is methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate).

Molecular Properties

• Compound Name: methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)
• PubChem CID: 157381535
• Molecular Formula: C104H95N13O18+6
• Molecular Weight: 1814.98 g/mol
• Exact Mass: 1813.69
• IUPAC Name: methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)
• SMILES: COC(=O)c1cc2ccccc2n1C[n+]1ccccc1.COC(=O)c1ccc2c(ccn2C[n+]2cc(C(=O)OC)cc3ccccc32)c1.COC(=O)c1ccc2ccn(C[n+]3ccccc3)c2c1.COC(=O)c1ccc2ccn(C[n+]3ccccc3)c2c1.COC(=O)c1ccc[n+](Cn2c(C(=O)OC)cc3ccccc32)c1.COC(=O)c1ccc[n+](Cn2ccc3cc([N+](=O)[O-])ccc32)c1
• InChI: InChI=1S/C22H19N2O4.C18H17N2O4.C16H14N3O4.3C16H15N2O2/c1-27-21(25)17-7-8-20-16(11-17)9-10-23(20)14-24-13-18(22(26)28-2)12-15-5-3-4-6-19(15)24;1-23-17(21)14-7-5-9-19(11-14)12-20-15-8-4-3-6-13(15)10-16(20)18(22)24-2;1-23-16(20)13-3-2-7-17(10-13)11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;1-20-16(19)15-11-13-7-3-4-8-14(13)18(15)12-17-9-5-2-6-10-17;2*1-20-16(19)14-6-5-13-7-10-18(15(13)11-14)12-17-8-3-2-4-9-17/h3-13H,14H2,1-2H3;3-11H,12H2,1-2H3;2-10H,11H2,1H3;3*2-11H,12H2,1H3/q6*+1
• InChIKey: BKYAWINSKXWNFV-UHFFFAOYSA-N
• XLogP: 13.96
• TPSA: 306.40 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1814.98
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)?

The IUPAC name of methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) (CID 157381535) is methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate).

What is the SMILES notation for methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)?

The canonical SMILES for methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) is COC(=O)c1cc2ccccc2n1C[n+]1ccccc1.COC(=O)c1ccc2c(ccn2C[n+]2cc(C(=O)OC)cc3ccccc32)c1.COC(=O)c1ccc2ccn(C[n+]3ccccc3)c2c1.COC(=O)c1ccc2ccn(C[n+]3ccccc3)c2c1.COC(=O)c1ccc[n+](Cn2c(C(=O)OC)cc3ccccc32)c1.COC(=O)c1ccc[n+](Cn2ccc3cc([N+](=O)[O-])ccc32)c1.

What is the InChIKey of methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)?

The InChIKey is BKYAWINSKXWNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O4.C18H17N2O4.C16H14N3O4.3C16H15N2O2/c1-27-21(25)17-7-8-20-16(11-17)9-10-23(20)14-24-13-18(22(26)28-2)12-15-5-3-4-6-19(15)24;1-23-17(21)14-7-5-9-19(11-14)12-20-15-8-4-3-6-13(15)10-16(20)18(22)24-2;1-23-16(20)13-3-2-7-17(10-13)11-18-8-6-12-9-14(19(21)22)4-5-15(12)18;1-20-16(19)15-11-13-7-3-4-8-14(13)18(15)12-17-9-5-2-6-10-17;2*1-20-16(19)14-6-5-13-7-10-18(15(13)11-14)12-17-8-3-2-4-9-17/h3-13H,14H2,1-2H3;3-11H,12H2,1-2H3;2-10H,11H2,1H3;3*2-11H,12H2,1H3/q6*+1.

What are the key properties of methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)?

methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) has a molecular weight of 1814.98 g/mol, XLogP of 13.96, 21 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[(5-methoxycarbonylindol-1-yl)methyl]quinolin-1-ium-3-carboxylate;methyl 1-[(3-methoxycarbonylpyridin-1-ium-1-yl)methyl]indole-2-carboxylate;methyl 1-[(5-nitroindol-1-yl)methyl]pyridin-1-ium-3-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) is sourced from PubChem (CID 157381535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).