butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate

C23H29NO6 — CID 5309717

IUPACbutyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C23H29NO6/c1-6-7-8-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3
InChIKeyQQMWNFVGUSUQIP-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.22
Rot. Bonds8

About butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate

butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate (PubChem CID 5309717) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate.

Molecular Properties

Compound Namebutyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
PubChem CID5309717
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namebutyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
SMILESCCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2
InChIInChI=1S/C23H29NO6/c1-6-7-8-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3
InChIKeyQQMWNFVGUSUQIP-UHFFFAOYSA-N
XLogP4.22
TPSA86.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

butyl 6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380016
2-ethylsulfanylethyl (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123465
butyl 6-(4-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17380018
heptyl 6-(4-ethylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285510
[(1S,2S)-2-methylcyclopentyl] (6S)-3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate
CID 41123472
2-propoxyethyl (6R)-6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 7013861
(4-methoxyphenyl)methyl (6R)-6-(3,4-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 40774616
2-propan-2-yloxyethyl 6-(2,5-dimethoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 17285447
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 866785
pentyl 3-methyl-4-oxo-6-pyridin-2-yl-1,5,6,7-tetrahydroindole-2-carboxylate
CID 171490652
2-methoxyethyl 6-(4-tert-butylphenyl)-3-methyl-4-oxo-1,5,6,7-tetrahydroindole-2-carboxylate
CID 15992348
ethyl 2,5-dioxo-7-(3,4,5-trimethoxyphenyl)-1,6,7,8-tetrahydroquinoline-3-carboxylate
CID 17228885

Frequently Asked Questions

What is the IUPAC name of butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The IUPAC name of butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate (CID 5309717) is butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate.
What is the SMILES notation for butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The canonical SMILES for butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate is CCCCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1cc(OC)c(OC)c(OC)c1)C2.
What is the InChIKey of butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
The InChIKey is QQMWNFVGUSUQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-6-7-8-30-23(26)21-13(2)20-16(24-21)9-14(10-17(20)25)15-11-18(27-3)22(29-5)19(12-15)28-4/h11-12,14,24H,6-10H2,1-5H3.
What are the key properties of butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate?
butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methyl-4-oxo-6-(3,4,5-trimethoxyphenyl)-1,5,6,7-tetrahydroindole-2-carboxylate is sourced from PubChem (CID 5309717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).