Skip to content

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

Data last refreshed: (MolForge compound catalog, from PubChem)

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.