tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C29H34N2O4 — CID 166851210

IUPACtert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2cc(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C29H34N2O4/c1-7-22-24-16-23(19-10-12-31(13-11-19)28(33)35-29(3,4)5)18(2)14-25(24)30-27(22)20-8-9-26(34-6)21(15-20)17-32/h8-10,14-17,30H,7,11-13H2,1-6H3
InChIKeyTZLITYXQRJWVRQ-UHFFFAOYSA-N
MW474.60 g/mol
LogP6.55
Rot. Bonds5

About tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 166851210) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID166851210
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Nametert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2cc(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12
InChIInChI=1S/C29H34N2O4/c1-7-22-24-16-23(19-10-12-31(13-11-19)28(33)35-29(3,4)5)18(2)14-25(24)30-27(22)20-8-9-26(34-6)21(15-20)17-32/h8-10,14-17,30H,7,11-13H2,1-6H3
InChIKeyTZLITYXQRJWVRQ-UHFFFAOYSA-N
XLogP6.55
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethoxyphenyl)-3-ethyl-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 175223776
[1-[4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]piperidin-1-yl]-2-methyl-1-oxopropan-2-yl] acetate
CID 166754126
bis(tert-butyl 4-(4-benzoylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate);bis(2-(4-methylphenyl)benzaldehyde);bis(1-(4-methylphenyl)naphthalene)
CID 158287103
tert-butyl 4-(4-amino-2-ethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118628442
tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370822
4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-1H-indol-5-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 166754131
tert-butyl 4-[2-(6-methoxy-2-methyl-1H-indol-5-yl)quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175486556
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 6-(3,4-dimethoxyphenyl)-7-ethyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
CID 155161107
tert-butyl 4-(2-ethyl-4-methoxycarbonylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130211477
tert-butyl 4-(4-ethoxycarbonyl-3-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170727423
tert-butyl 4-[2-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172775887

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 166851210) is tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1c(-c2ccc(OC)c(C=O)c2)[nH]c2cc(C)c(C3=CCN(C(=O)OC(C)(C)C)CC3)cc12.
What is the InChIKey of tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is TZLITYXQRJWVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-7-22-24-16-23(19-10-12-31(13-11-19)28(33)35-29(3,4)5)18(2)14-25(24)30-27(22)20-8-9-26(34-6)21(15-20)17-32/h8-10,14-17,30H,7,11-13H2,1-6H3.
What are the key properties of tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 474.60 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-ethyl-2-(3-formyl-4-methoxyphenyl)-6-methyl-1H-indol-5-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 166851210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).