ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate

C32H33FN4O4 — CID 68676379

IUPACethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1cc2c(Nc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCc1ccccc1
InChIInChI=1S/C32H33FN4O4/c1-3-39-30(38)12-8-5-9-15-40-28-17-24-27(18-29(28)41-19-22-10-6-4-7-11-22)34-20-35-32(24)37-26-14-13-25-23(31(26)33)16-21(2)36-25/h4,6-7,10-11,13-14,16-18,20,36H,3,5,8-9,12,15,19H2,1-2H3,(H,34,35,37)
InChIKeyDZUKRVRWOKXZLY-UHFFFAOYSA-N
MW556.64 g/mol
LogP7.38
Rot. Bonds13

About ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate

ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate (PubChem CID 68676379) has the molecular formula C32H33FN4O4 and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate
PubChem CID68676379
Molecular FormulaC32H33FN4O4
Molecular Weight556.64 g/mol
Exact Mass556.25
IUPAC Nameethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate
SMILESCCOC(=O)CCCCCOc1cc2c(Nc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCc1ccccc1
InChIInChI=1S/C32H33FN4O4/c1-3-39-30(38)12-8-5-9-15-40-28-17-24-27(18-29(28)41-19-22-10-6-4-7-11-22)34-20-35-32(24)37-26-14-13-25-23(31(26)33)16-21(2)36-25/h4,6-7,10-11,13-14,16-18,20,36H,3,5,8-9,12,15,19H2,1-2H3,(H,34,35,37)
InChIKeyDZUKRVRWOKXZLY-UHFFFAOYSA-N
XLogP7.38
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

4-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-6-methoxyquinazolin-7-yl]oxy-3-hydroxybutanoic acid
CID 11539449
ethyl 7-[4-(4-benzoylanilino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 141401410
ethyl 4-[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxybutanoate
CID 22478301
ethyl 7-[4-(3-chloro-4-fluoroanilino)-6-(2-methoxyethoxy)quinazolin-7-yl]oxyheptanoate
CID 69009484
5-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypentanoic acid
CID 147510132
7-[4-[2-fluoro-4-methyl-3-(2-methylprop-1-enyl)anilino]-6-methoxyquinazolin-7-yl]oxyheptanamide
CID 143778160
6-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyhexanamide
CID 127028037
7-[4-(2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-hydroxyheptanamide
CID 127028038
ethyl 7-[4-(1-benzofuran-5-ylamino)-7-methoxyquinazolin-6-yl]oxyheptanoate
CID 68672933
[4-fluoro-5-[(6-methoxy-7-phenylmethoxyquinazolin-4-yl)amino]-2-methylphenyl] methyl carbonate
CID 22624931
5-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxypentanamide;ethane
CID 145016655
N-(4-chloro-2-fluorophenyl)-6-methoxy-7-phenylmethoxyquinazolin-4-amine;hydrochloride
CID 22478265

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate?
The IUPAC name of ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate (CID 68676379) is ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate.
What is the SMILES notation for ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate?
The canonical SMILES for ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate is CCOC(=O)CCCCCOc1cc2c(Nc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCc1ccccc1.
What is the InChIKey of ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate?
The InChIKey is DZUKRVRWOKXZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN4O4/c1-3-39-30(38)12-8-5-9-15-40-28-17-24-27(18-29(28)41-19-22-10-6-4-7-11-22)34-20-35-32(24)37-26-14-13-25-23(31(26)33)16-21(2)36-25/h4,6-7,10-11,13-14,16-18,20,36H,3,5,8-9,12,15,19H2,1-2H3,(H,34,35,37).
What are the key properties of ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate?
ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate has a molecular weight of 556.64 g/mol, XLogP of 7.38, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)amino]-7-phenylmethoxyquinazolin-6-yl]oxyhexanoate is sourced from PubChem (CID 68676379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).