2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate

C50H47N5O11 — CID 159480750

IUPAC2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(=O)OC.COC(=O)c1[nH]c2ccccc2c1O.COc1[nH]c2ccccc2c1OC.Cc1[nH]c2ccccc2c1C.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C12H11NO4.C10H9NO3.C10H11NO2.C10H11N.C8H5NO2/c1-16-11(14)9-7-5-3-4-6-8(7)13-10(9)12(15)17-2;1-14-10(13)8-9(12)6-4-2-3-5-7(6)11-8;1-12-9-7-5-3-4-6-8(7)11-10(9)13-2;1-7-8(2)11-10-6-4-3-5-9(7)10;10-7-5-3-1-2-4-6(5)9-8(7)11/h3-6,13H,1-2H3;2-5,11-12H,1H3;3-6,11H,1-2H3;3-6,11H,1-2H3;1-4H,(H,9,10,11)
InChIKeyLWYXGGPOULUGTP-UHFFFAOYSA-N
MW893.95 g/mol
LogP9.19
Rot. Bonds5

About 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate

2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate (PubChem CID 159480750) has the molecular formula C50H47N5O11 and a molecular weight of 893.95 g/mol. Its IUPAC name is 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate
PubChem CID159480750
Molecular FormulaC50H47N5O11
Molecular Weight893.95 g/mol
Exact Mass893.33
IUPAC Name2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate
SMILESCOC(=O)c1[nH]c2ccccc2c1C(=O)OC.COC(=O)c1[nH]c2ccccc2c1O.COc1[nH]c2ccccc2c1OC.Cc1[nH]c2ccccc2c1C.O=C1Nc2ccccc2C1=O
InChIInChI=1S/C12H11NO4.C10H9NO3.C10H11NO2.C10H11N.C8H5NO2/c1-16-11(14)9-7-5-3-4-6-8(7)13-10(9)12(15)17-2;1-14-10(13)8-9(12)6-4-2-3-5-7(6)11-8;1-12-9-7-5-3-4-6-8(7)11-10(9)13-2;1-7-8(2)11-10-6-4-3-5-9(7)10;10-7-5-3-1-2-4-6(5)9-8(7)11/h3-6,13H,1-2H3;2-5,11-12H,1H3;3-6,11H,1-2H3;3-6,11H,1-2H3;1-4H,(H,9,10,11)
InChIKeyLWYXGGPOULUGTP-UHFFFAOYSA-N
XLogP9.19
TPSA226.92 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500893.95
LogP ≤ 59.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate with MolForge

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Related Compounds

1-O-ethyl 3-O-[2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-yl] propanedioate;2-(3-hydroxy-1H-inden-2-yl)-1H-indol-3-ol;(2Z)-2-(3-oxo-1H-inden-2-ylidene)-1H-indol-3-one
CID 159913171
(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-formyl-1H-indole-2-carbonyl)amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[[3-(hydroxymethyl)-1H-indole-2-carbonyl]amino]propanoic acid;(2S)-3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-methoxy-1H-indole-2-carbonyl)amino]propanoic acid
CID 163948704

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate?
The IUPAC name of 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate (CID 159480750) is 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate.
What is the SMILES notation for 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate?
The canonical SMILES for 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate is COC(=O)c1[nH]c2ccccc2c1C(=O)OC.COC(=O)c1[nH]c2ccccc2c1O.COc1[nH]c2ccccc2c1OC.Cc1[nH]c2ccccc2c1C.O=C1Nc2ccccc2C1=O.
What is the InChIKey of 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate?
The InChIKey is LWYXGGPOULUGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4.C10H9NO3.C10H11NO2.C10H11N.C8H5NO2/c1-16-11(14)9-7-5-3-4-6-8(7)13-10(9)12(15)17-2;1-14-10(13)8-9(12)6-4-2-3-5-7(6)11-8;1-12-9-7-5-3-4-6-8(7)11-10(9)13-2;1-7-8(2)11-10-6-4-3-5-9(7)10;10-7-5-3-1-2-4-6(5)9-8(7)11/h3-6,13H,1-2H3;2-5,11-12H,1H3;3-6,11H,1-2H3;3-6,11H,1-2H3;1-4H,(H,9,10,11).
What are the key properties of 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate?
2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate has a molecular weight of 893.95 g/mol, XLogP of 9.19, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-1H-indole;2,3-dimethyl-1H-indole;dimethyl 1H-indole-2,3-dicarboxylate;1H-indole-2,3-dione;methyl 3-hydroxy-1H-indole-2-carboxylate is sourced from PubChem (CID 159480750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).