methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)

C134H144N15O21+7 — CID 160886237

IUPACmethane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)
SMILESC.C.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.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
InChIInChI=1S/C23H21N2O3.C22H19N2O4.C18H17N2O4.C16H14N3O4.3C16H15N2O2.7CH4/c1-27-23(26)22-15-19-14-20(28-16-18-8-4-2-5-9-18)10-11-21(19)25(22)17-24-12-6-3-7-13-24;1-27-21(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;;;;;;;/h2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;3-11H,12H2,1-2H3;2-10H,11H2,1H3;3*2-11H,12H2,1H3;7*1H4/q7*+1;;;;;;;
InChIKeySNRCJPLMQXEZOX-UHFFFAOYSA-N
MW2300.71 g/mol
LogP22.21
Rot. Bonds27

About methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)

methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) (PubChem CID 160886237) has the molecular formula C134H144N15O21+7 and a molecular weight of 2300.71 g/mol. Its IUPAC name is methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-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 Namemethane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)
PubChem CID160886237
Molecular FormulaC134H144N15O21+7
Molecular Weight2300.71 g/mol
Exact Mass2299.06
IUPAC Namemethane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)
SMILESC.C.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.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
InChIInChI=1S/C23H21N2O3.C22H19N2O4.C18H17N2O4.C16H14N3O4.3C16H15N2O2.7CH4/c1-27-23(26)22-15-19-14-20(28-16-18-8-4-2-5-9-18)10-11-21(19)25(22)17-24-12-6-3-7-13-24;1-27-21(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;;;;;;;/h2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;3-11H,12H2,1-2H3;2-10H,11H2,1H3;3*2-11H,12H2,1H3;7*1H4/q7*+1;;;;;;;
InChIKeySNRCJPLMQXEZOX-UHFFFAOYSA-N
XLogP22.21
TPSA350.74 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds27
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002300.71
LogP ≤ 522.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

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'}

Analyze methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-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 methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) (CID 160886237) is methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-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 methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-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 methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate) is C.C.C.C.C.C.C.COC(=O)c1cc2cc(OCc3ccccc3)ccc2n1C[n+]1ccccc1.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 methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-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 SNRCJPLMQXEZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N2O3.C22H19N2O4.C18H17N2O4.C16H14N3O4.3C16H15N2O2.7CH4/c1-27-23(26)22-15-19-14-20(28-16-18-8-4-2-5-9-18)10-11-21(19)25(22)17-24-12-6-3-7-13-24;1-27-21(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;;;;;;;/h2-15H,16-17H2,1H3;3-13H,14H2,1-2H3;3-11H,12H2,1-2H3;2-10H,11H2,1H3;3*2-11H,12H2,1H3;7*1H4/q7*+1;;;;;;;.
What are the key properties of methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;methyl 1-(pyridin-1-ium-1-ylmethyl)indole-2-carboxylate;bis(methyl 1-(pyridin-1-ium-1-ylmethyl)indole-6-carboxylate)?
methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-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 2300.71 g/mol, XLogP of 22.21, 27 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 5-phenylmethoxy-1-(pyridin-1-ium-1-ylmethyl)indole-2-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 160886237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).