3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid

C65H70N5O17P3 — CID 159165258

IUPAC3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc2c(c1)c(CP(=O)(OCC)OCC)cn2C.CCOP(=O)(OCC)C(C(=O)Nc1ccc2ccccc2c1)c1cn(C)c2ccc(C(=O)O)cc12.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C26H27N2O6P.C22H19N2O6P.C17H24NO5P/c1-4-33-35(32,34-5-2)24(22-16-28(3)23-13-11-19(26(30)31)15-21(22)23)25(29)27-20-12-10-17-8-6-7-9-18(17)14-20;1-24-12-18(17-11-15(22(26)27)7-9-19(17)24)20(31(28,29)30)21(25)23-16-8-6-13-4-2-3-5-14(13)10-16;1-5-21-17(19)13-8-9-16-15(10-13)14(11-18(16)4)12-24(20,22-6-2)23-7-3/h6-16,24H,4-5H2,1-3H3,(H,27,29)(H,30,31);2-12,20H,1H3,(H,23,25)(H,26,27)(H2,28,29,30);8-11H,5-7,12H2,1-4H3
InChIKeyKKZHCWHAYXQWGI-UHFFFAOYSA-N
MW1286.21 g/mol
LogP13.98
Rot. Bonds22

About 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid

3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid (PubChem CID 159165258) has the molecular formula C65H70N5O17P3 and a molecular weight of 1286.21 g/mol. Its IUPAC name is 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
PubChem CID159165258
Molecular FormulaC65H70N5O17P3
Molecular Weight1286.21 g/mol
Exact Mass1285.40
IUPAC Name3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid
SMILESCCOC(=O)c1ccc2c(c1)c(CP(=O)(OCC)OCC)cn2C.CCOP(=O)(OCC)C(C(=O)Nc1ccc2ccccc2c1)c1cn(C)c2ccc(C(=O)O)cc12.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C26H27N2O6P.C22H19N2O6P.C17H24NO5P/c1-4-33-35(32,34-5-2)24(22-16-28(3)23-13-11-19(26(30)31)15-21(22)23)25(29)27-20-12-10-17-8-6-7-9-18(17)14-20;1-24-12-18(17-11-15(22(26)27)7-9-19(17)24)20(31(28,29)30)21(25)23-16-8-6-13-4-2-3-5-14(13)10-16;1-5-21-17(19)13-8-9-16-15(10-13)14(11-18(16)4)12-24(20,22-6-2)23-7-3/h6-16,24H,4-5H2,1-3H3,(H,27,29)(H,30,31);2-12,20H,1H3,(H,23,25)(H,26,27)(H2,28,29,30);8-11H,5-7,12H2,1-4H3
InChIKeyKKZHCWHAYXQWGI-UHFFFAOYSA-N
XLogP13.98
TPSA302.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms90
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001286.21
LogP ≤ 513.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid with MolForge

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Related Compounds

[1-(7-chloro-1-methylindol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
CID 25264110
ethyl 3-butyl-1-methylindole-5-carboxylate
CID 21086101
N-[4-(diethoxyphosphorylmethyl)phenyl]naphthalene-2-carboxamide
CID 19700500
2-[5-(4-fluorophenyl)-1-methylindol-3-yl]-N-naphthalen-2-yl-2-phosphanylacetamide
CID 141333956
[1-(1H-indol-3-yl)-2-(naphthalen-2-ylamino)-2-oxoethyl]phosphonic acid
CID 11303525
2-[5-(4-fluorophenyl)-1-methylindol-3-yl]-N-naphthalen-2-yl-2-phosphorosoacetamide
CID 143085350
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 1-methylindole-3-carboxylate
CID 8816900
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7518959
[2-(naphthalen-2-ylamino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806140
[2-(3,4-dimethylanilino)-2-oxoethyl] naphthalene-2-carboxylate
CID 7980738
1-methyl-3-[(4-methylphenoxy)methyl]indole-5-carboxylic acid
CID 117175310
5-chloro-3-(dimethylphosphorylmethyl)-1-methylindole;5-chloro-1-methylindole;[1-(5-chloro-1-methylindol-3-yl)-3-naphthalen-2-yl-2-oxopropyl]-methylphosphinic acid
CID 157389336

Frequently Asked Questions

What is the IUPAC name of 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
The IUPAC name of 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid (CID 159165258) is 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid.
What is the SMILES notation for 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
The canonical SMILES for 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid is CCOC(=O)c1ccc2c(c1)c(CP(=O)(OCC)OCC)cn2C.CCOP(=O)(OCC)C(C(=O)Nc1ccc2ccccc2c1)c1cn(C)c2ccc(C(=O)O)cc12.Cn1cc(C(C(=O)Nc2ccc3ccccc3c2)P(=O)(O)O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
The InChIKey is KKZHCWHAYXQWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N2O6P.C22H19N2O6P.C17H24NO5P/c1-4-33-35(32,34-5-2)24(22-16-28(3)23-13-11-19(26(30)31)15-21(22)23)25(29)27-20-12-10-17-8-6-7-9-18(17)14-20;1-24-12-18(17-11-15(22(26)27)7-9-19(17)24)20(31(28,29)30)21(25)23-16-8-6-13-4-2-3-5-14(13)10-16;1-5-21-17(19)13-8-9-16-15(10-13)14(11-18(16)4)12-24(20,22-6-2)23-7-3/h6-16,24H,4-5H2,1-3H3,(H,27,29)(H,30,31);2-12,20H,1H3,(H,23,25)(H,26,27)(H2,28,29,30);8-11H,5-7,12H2,1-4H3.
What are the key properties of 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid?
3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid has a molecular weight of 1286.21 g/mol, XLogP of 13.98, 22 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-diethoxyphosphoryl-2-(naphthalen-2-ylamino)-2-oxoethyl]-1-methylindole-5-carboxylic acid;ethyl 3-(diethoxyphosphorylmethyl)-1-methylindole-5-carboxylate;1-methyl-3-[2-(naphthalen-2-ylamino)-2-oxo-1-phosphonoethyl]indole-5-carboxylic acid is sourced from PubChem (CID 159165258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).