1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid

C16H23NO5 — CID 174713204

IUPAC1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCN1c2c(cc(OC)c(OC)c2OC)CC1C(=O)O
InChIInChI=1S/C16H23NO5/c1-5-6-7-17-11(16(18)19)8-10-9-12(20-2)14(21-3)15(22-4)13(10)17/h9,11H,5-8H2,1-4H3,(H,18,19)
InChIKeyNIGADAKQZZFWLU-UHFFFAOYSA-N
MW309.36 g/mol
LogP2.33
Rot. Bonds7

About 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid

1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid (PubChem CID 174713204) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid
PubChem CID174713204
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Name1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid
SMILESCCCCN1c2c(cc(OC)c(OC)c2OC)CC1C(=O)O
InChIInChI=1S/C16H23NO5/c1-5-6-7-17-11(16(18)19)8-10-9-12(20-2)14(21-3)15(22-4)13(10)17/h9,11H,5-8H2,1-4H3,(H,18,19)
InChIKeyNIGADAKQZZFWLU-UHFFFAOYSA-N
XLogP2.33
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3-Mercapto-propionyl)-5,6-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 23313844
2-(3-Hydroxypropyl)-8-(3,4,5-trimethoxyphenyl)-5,12,14-trioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(16),3(7),9,11(15)-tetraen-6-one
CID 127043612
6,7-dimethoxy-4,9-dimethyl-9-(3,4,5-trimethoxyphenyl)-3H-furo[3,4-b]quinolin-1-one
CID 44593315
9-(3,5-dimethoxyphenyl)-4-ethyl-6,7-dimethoxy-9-methyl-3H-furo[3,4-b]quinolin-1-one
CID 44593318
4-(2-Hydroxyethyl)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-3,9-dihydrofuro[3,4-b]quinolin-1-one
CID 118715246
5,6-dimethoxy-1-(2,2,2-trifluoroacetyl)-2,3-dihydro-1H-indole-2-carboxylic acid
CID 165930881
1-O-tert-butyl 2-O-methyl (2S,3R)-5,6-dimethoxy-3-methyl-2,3-dihydroindole-1,2-dicarboxylate
CID 11131902
Methyl 1-(5-hydroxy-2,4-dimethoxy-3-methylphenyl)pyrrolidine-2-carboxylate
CID 21771260
6-Hydroxy-5-methoxy-1,1-dimethyl-2,3-dihydroindol-1-ium-2-carboxylate
CID 21773567
1-Acetyl-5,6-diacetyloxy-2,3-dihydroindole-2-carboxylic acid
CID 9901658
(2S)-2-amino-3-(3,4,5-trimethoxyphenyl)propanoic acid;(2S)-2-(3,4,5-trimethoxyanilino)propanoic acid
CID 21107850
(2R)-4,5-dimethoxy-2,3-dihydro-1H-indole-2-carboxylic acid
CID 21344947

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid?
The IUPAC name of 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid (CID 174713204) is 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid.
What is the SMILES notation for 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid?
The canonical SMILES for 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid is CCCCN1c2c(cc(OC)c(OC)c2OC)CC1C(=O)O.
What is the InChIKey of 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid?
The InChIKey is NIGADAKQZZFWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-5-6-7-17-11(16(18)19)8-10-9-12(20-2)14(21-3)15(22-4)13(10)17/h9,11H,5-8H2,1-4H3,(H,18,19).
What are the key properties of 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid?
1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid has a molecular weight of 309.36 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5,6,7-trimethoxy-2,3-dihydroindole-2-carboxylic acid is sourced from PubChem (CID 174713204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).