sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide

C60H63N2NaO9 — CID 158072324

IUPACsodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide
SMILESCCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.[Na+].[OH-]
InChIInChI=1S/C31H33NO4.C29H29NO4.Na.H2O/c1-7-35-29(33)24-16-17-28-27(18-24)20(2)21(3)32(28)19-22-12-14-23(15-13-22)25-10-8-9-11-26(25)30(34)36-31(4,5)6;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;;/h8-18H,7,19H2,1-6H3;6-16H,17H2,1-5H3,(H,31,32);;1H2/q;;+1;/p-1
InChIKeyFLYWKXPQFVQVJV-UHFFFAOYSA-M
MW979.16 g/mol
LogP10.56
Rot. Bonds11

About sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide

sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide (PubChem CID 158072324) has the molecular formula C60H63N2NaO9 and a molecular weight of 979.16 g/mol. Its IUPAC name is sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide.

Molecular Properties

Compound Namesodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide
PubChem CID158072324
Molecular FormulaC60H63N2NaO9
Molecular Weight979.16 g/mol
Exact Mass978.44
IUPAC Namesodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide
SMILESCCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.[Na+].[OH-]
InChIInChI=1S/C31H33NO4.C29H29NO4.Na.H2O/c1-7-35-29(33)24-16-17-28-27(18-24)20(2)21(3)32(28)19-22-12-14-23(15-13-22)25-10-8-9-11-26(25)30(34)36-31(4,5)6;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;;/h8-18H,7,19H2,1-6H3;6-16H,17H2,1-5H3,(H,31,32);;1H2/q;;+1;/p-1
InChIKeyFLYWKXPQFVQVJV-UHFFFAOYSA-M
XLogP10.56
TPSA156.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.16
LogP ≤ 510.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide with MolForge

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Related Compounds

1-benzyl-2,3-dimethyl-1H-indole-5-carboxylic acid
CID 563822
Indocate
CID 65776
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
1(3H)-Isobenzofuranone, 3-[4-(diethylamino)phenyl]-3-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 173481
2-(Dimethylamino)ethyl 2,3-dimethyl-1-benzylindole-5-carboxylate, butanedioic acid
CID 16187245
9-isobutyl-9H-carbazole-3-carboxylic acid
CID 2195915
1-cyclohexyl-3-methyl-2-phenyl-1H-indole-5-carboxylic acid
CID 21874515
2-[4-[[2,3-Dimethyl-5-(2-phenylpropan-2-ylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 49835911
1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
CID 162584
3-(dimethylamino)propyl 1-benzyl-2,3-dimethyl-1H-indole-5-carboxylate
CID 1736240
tert-butyl 6,6''-(ethyne-1,2-diyl)bis(9H-carbazole-3-carboxylate)
CID 52944071
methyl 9-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
CID 57400723

Frequently Asked Questions

What is the IUPAC name of sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide?
The IUPAC name of sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide (CID 158072324) is sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide.
What is the SMILES notation for sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide?
The canonical SMILES for sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide is CCOC(=O)c1ccc2c(c1)c(C)c(C)n2Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)O)cc12.[Na+].[OH-].
What is the InChIKey of sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide?
The InChIKey is FLYWKXPQFVQVJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H33NO4.C29H29NO4.Na.H2O/c1-7-35-29(33)24-16-17-28-27(18-24)20(2)21(3)32(28)19-22-12-14-23(15-13-22)25-10-8-9-11-26(25)30(34)36-31(4,5)6;1-18-19(2)30(26-15-14-22(27(31)32)16-25(18)26)17-20-10-12-21(13-11-20)23-8-6-7-9-24(23)28(33)34-29(3,4)5;;/h8-18H,7,19H2,1-6H3;6-16H,17H2,1-5H3,(H,31,32);;1H2/q;;+1;/p-1.
What are the key properties of sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide?
sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide has a molecular weight of 979.16 g/mol, XLogP of 10.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylic acid;ethyl 2,3-dimethyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]indole-5-carboxylate;hydroxide is sourced from PubChem (CID 158072324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).