5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid

C27H30N2O10 — CID 158350868

IUPAC5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
SMILESCOc1cc2[nH]cc(C(=O)O)c2cc1OC.COc1cc2c(C(=O)O)cn(C(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C16H19NO6.C11H11NO4/c1-16(2,3)23-15(20)17-8-10(14(18)19)9-6-12(21-4)13(22-5)7-11(9)17;1-15-9-3-6-7(11(13)14)5-12-8(6)4-10(9)16-2/h6-8H,1-5H3,(H,18,19);3-5,12H,1-2H3,(H,13,14)
InChIKeyGSHNEGXDMRFZIA-UHFFFAOYSA-N
MW542.54 g/mol
LogP5.02
Rot. Bonds6

About 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid

5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid (PubChem CID 158350868) has the molecular formula C27H30N2O10 and a molecular weight of 542.54 g/mol. Its IUPAC name is 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
PubChem CID158350868
Molecular FormulaC27H30N2O10
Molecular Weight542.54 g/mol
Exact Mass542.19
IUPAC Name5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
SMILESCOc1cc2[nH]cc(C(=O)O)c2cc1OC.COc1cc2c(C(=O)O)cn(C(=O)OC(C)(C)C)c2cc1OC
InChIInChI=1S/C16H19NO6.C11H11NO4/c1-16(2,3)23-15(20)17-8-10(14(18)19)9-6-12(21-4)13(22-5)7-11(9)17;1-15-9-3-6-7(11(13)14)5-12-8(6)4-10(9)16-2/h6-8H,1-5H3,(H,18,19);3-5,12H,1-2H3,(H,13,14)
InChIKeyGSHNEGXDMRFZIA-UHFFFAOYSA-N
XLogP5.02
TPSA158.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.54
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-O-tert-butyl 3-O-methyl 5-bromo-6-chloroindole-1,3-dicarboxylate;methyl 5-bromo-6-chloro-1H-indole-3-carboxylate
CID 159823279
5-chloro-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid
CID 53403123
2-chloro-1-(5,6-dimethoxy-1H-indol-3-yl)ethanone
CID 907553
5,6-dimethoxy-1-(2-methoxyethyl)indole-3-carboxylic acid
CID 66973768
CID 167467608
CID 167467608
tert-butyl 3-acetyl-5-(methoxymethoxy)indole-1-carboxylate;tert-butyl 3-(1-hydroxy-4-methoxy-3,4-dioxobut-1-enyl)-5-(methoxymethoxy)indole-1-carboxylate;4-hydroxy-4-(5-hydroxy-1H-indol-3-yl)-2-oxobut-3-enoic acid;4-hydroxy-4-[5-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid;4-hydroxy-4-[5-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]-2-oxobut-3-enoic acid
CID 160544084
(Z)-2-(5,6-dimethoxy-1H-indol-3-yl)-3-(1H-indol-3-yl)but-2-enedioic acid
CID 22410568
5,6-dimethoxy-N-phenyl-1H-indole-3-carboxamide
CID 113206946
1-azabicyclo[2.2.2]octan-4-ylmethyl 5,6-dimethoxy-1H-indole-3-carboxylate;hydrochloride
CID 118644720
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
CID 83947486
2-[5-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carbonyl]-1,3-thiazole-4-carboxylic acid
CID 150335551
tert-butyl 6-methoxy-3-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazole-4-carbonyl)indole-1-carboxylate;(6-methoxy-1H-indol-3-yl)-(2-pyridin-3-yl-2,3-dihydro-1,3-thiazol-4-yl)methanone
CID 67834627

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The IUPAC name of 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid (CID 158350868) is 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The canonical SMILES for 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid is COc1cc2[nH]cc(C(=O)O)c2cc1OC.COc1cc2c(C(=O)O)cn(C(=O)OC(C)(C)C)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
The InChIKey is GSHNEGXDMRFZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6.C11H11NO4/c1-16(2,3)23-15(20)17-8-10(14(18)19)9-6-12(21-4)13(22-5)7-11(9)17;1-15-9-3-6-7(11(13)14)5-12-8(6)4-10(9)16-2/h6-8H,1-5H3,(H,18,19);3-5,12H,1-2H3,(H,13,14).
What are the key properties of 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid?
5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid has a molecular weight of 542.54 g/mol, XLogP of 5.02, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1H-indole-3-carboxylic acid;5,6-dimethoxy-1-[(2-methylpropan-2-yl)oxycarbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 158350868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).