tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate

C31H34N4O6 — CID 90847051

IUPACtert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate
SMILESCOCOc1ccc(-c2ccc3c(C=Cc4ccc(NC(=O)CNC(=O)OC(C)(C)C)cc4)n[nH]c3c2)cc1OC
InChIInChI=1S/C31H34N4O6/c1-31(2,3)41-30(37)32-18-29(36)33-23-11-6-20(7-12-23)8-14-25-24-13-9-21(16-26(24)35-34-25)22-10-15-27(40-19-38-4)28(17-22)39-5/h6-17H,18-19H2,1-5H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyUANKYVFSGLMRNU-UHFFFAOYSA-N
MW558.64 g/mol
LogP5.85
Rot. Bonds10

About tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate (PubChem CID 90847051) has the molecular formula C31H34N4O6 and a molecular weight of 558.64 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate
PubChem CID90847051
Molecular FormulaC31H34N4O6
Molecular Weight558.64 g/mol
Exact Mass558.25
IUPAC Nametert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate
SMILESCOCOc1ccc(-c2ccc3c(C=Cc4ccc(NC(=O)CNC(=O)OC(C)(C)C)cc4)n[nH]c3c2)cc1OC
InChIInChI=1S/C31H34N4O6/c1-31(2,3)41-30(37)32-18-29(36)33-23-11-6-20(7-12-23)8-14-25-24-13-9-21(16-26(24)35-34-25)22-10-15-27(40-19-38-4)28(17-22)39-5/h6-17H,18-19H2,1-5H3,(H,32,37)(H,33,36)(H,34,35)
InChIKeyUANKYVFSGLMRNU-UHFFFAOYSA-N
XLogP5.85
TPSA123.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.64
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[3-[2-(3,4-dimethoxyphenyl)ethenyl]-1H-indazol-6-yl]-2-methoxyphenol
CID 136641847
tert-butyl N-[2-oxo-2-[4-[(3,4,5-trimethoxybenzoyl)amino]anilino]ethyl]carbamate
CID 108916894
tert-butyl N-[2-[[4-[3-(3,4-dimethoxyphenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917695
tert-butyl N-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917493
tert-butyl N-[2-[[4-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917701
2-[2-methoxy-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 6489929
tert-butyl N-[2-[3-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918491
6-(2-methoxyphenyl)-3-[(E)-2-phenylethenyl]-1H-indazole
CID 174370726
tert-butyl N-[2-(4-ethylanilino)-2-oxoethyl]carbamate
CID 60596094
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
tert-butyl N-[2-[[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108917549
tert-butyl N-[3-[4-[[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920582

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate (CID 90847051) is tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate is COCOc1ccc(-c2ccc3c(C=Cc4ccc(NC(=O)CNC(=O)OC(C)(C)C)cc4)n[nH]c3c2)cc1OC.
What is the InChIKey of tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate?
The InChIKey is UANKYVFSGLMRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O6/c1-31(2,3)41-30(37)32-18-29(36)33-23-11-6-20(7-12-23)8-14-25-24-13-9-21(16-26(24)35-34-25)22-10-15-27(40-19-38-4)28(17-22)39-5/h6-17H,18-19H2,1-5H3,(H,32,37)(H,33,36)(H,34,35).
What are the key properties of tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate has a molecular weight of 558.64 g/mol, XLogP of 5.85, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[2-[6-[3-methoxy-4-(methoxymethoxy)phenyl]-1H-indazol-3-yl]ethenyl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 90847051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).