tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

C30H38N4O5 — CID 176667454

IUPACtert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
SMILESCC.COC(=O)CCC(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)N1C=C2C=CC(C#N)=CC2N1
InChIInChI=1S/C28H32N4O5.C2H6/c1-17-13-23(35-5)25(20-11-12-31(26(17)20)27(34)37-28(2,3)4)22(9-10-24(33)36-6)32-16-19-8-7-18(15-29)14-21(19)30-32;1-2/h7-8,11-14,16,21-22,30H,9-10H2,1-6H3;1-2H3
InChIKeyZXQNVOKGPYDCTO-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.85
Rot. Bonds6

About tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane

tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (PubChem CID 176667454) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
PubChem CID176667454
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Nametert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
SMILESCC.COC(=O)CCC(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)N1C=C2C=CC(C#N)=CC2N1
InChIInChI=1S/C28H32N4O5.C2H6/c1-17-13-23(35-5)25(20-11-12-31(26(17)20)27(34)37-28(2,3)4)22(9-10-24(33)36-6)32-16-19-8-7-18(15-29)14-21(19)30-32;1-2/h7-8,11-14,16,21-22,30H,9-10H2,1-6H3;1-2H3
InChIKeyZXQNVOKGPYDCTO-UHFFFAOYSA-N
XLogP5.85
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(5-cyano-1H-indol-2-yl)-hydroxymethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457326
tert-butyl 4-[[2-aminoethyl(iodo)amino]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939592
tert-butyl 4-[1-(5-cyano-1H-indol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 141457350
tert-butyl 4-[1-[5-cyano-3-(2-trimethylsilylethoxymethyl)-1H-benzimidazol-3-ium-2-yl]-4-methoxy-3-methyl-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate
CID 140620331
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[(6-cyano-1H-benzimidazol-2-yl)-hydroxymethyl]-5-(difluoromethoxy)-7-methylindole-1-carboxylate
CID 126733595
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 5-hydroxy-4,7-dimethylindole-1-carboxylate
CID 176939664
tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate;tert-butyl 4-[1-[6-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-3-methoxy-2-methyl-3-oxopropyl]-5-methoxy-7-methylindole-1-carboxylate
CID 158911053
tert-butyl 5-methoxy-4-[(4-methoxypiperidin-1-yl)methyl]-7-methylindole-1-carboxylate;methyl benzoate
CID 144777732
tert-butyl 4-[1-(6-bromo-1H-benzimidazol-2-yl)-1-cyanoethyl]-5-methoxy-7-methylindole-1-carboxylate
CID 118359939
tert-butyl 4-[[2-(4-diethoxyphosphorylphenyl)-4-methylpiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 138627773

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane (CID 176667454) is tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is CC.COC(=O)CCC(c1c(OC)cc(C)c2c1ccn2C(=O)OC(C)(C)C)N1C=C2C=CC(C#N)=CC2N1.
What is the InChIKey of tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
The InChIKey is ZXQNVOKGPYDCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5.C2H6/c1-17-13-23(35-5)25(20-11-12-31(26(17)20)27(34)37-28(2,3)4)22(9-10-24(33)36-6)32-16-19-8-7-18(15-29)14-21(19)30-32;1-2/h7-8,11-14,16,21-22,30H,9-10H2,1-6H3;1-2H3.
What are the key properties of tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane?
tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane has a molecular weight of 534.66 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-cyano-1,7a-dihydroindazol-2-yl)-4-methoxy-4-oxobutyl]-5-methoxy-7-methylindole-1-carboxylate;ethane is sourced from PubChem (CID 176667454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).