phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate

C26H20ClN3O3 — CID 21449391

IUPACphenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccccc1)c(C)n2-c1ncnc2cc(Cl)ccc12
InChIInChI=1S/C26H20ClN3O3/c1-16-21(14-25(31)33-18-6-4-3-5-7-18)22-13-19(32-2)9-11-24(22)30(16)26-20-10-8-17(27)12-23(20)28-15-29-26/h3-13,15H,14H2,1-2H3
InChIKeyRQQWXUQXVNZPLD-UHFFFAOYSA-N
MW457.92 g/mol
LogP5.69
Rot. Bonds5

About phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate

phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate (PubChem CID 21449391) has the molecular formula C26H20ClN3O3 and a molecular weight of 457.92 g/mol. Its IUPAC name is phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate.

Molecular Properties

Compound Namephenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate
PubChem CID21449391
Molecular FormulaC26H20ClN3O3
Molecular Weight457.92 g/mol
Exact Mass457.12
IUPAC Namephenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate
SMILESCOc1ccc2c(c1)c(CC(=O)Oc1ccccc1)c(C)n2-c1ncnc2cc(Cl)ccc12
InChIInChI=1S/C26H20ClN3O3/c1-16-21(14-25(31)33-18-6-4-3-5-7-18)22-13-19(32-2)9-11-24(22)30(16)26-20-10-8-17(27)12-23(20)28-15-29-26/h3-13,15H,14H2,1-2H3
InChIKeyRQQWXUQXVNZPLD-UHFFFAOYSA-N
XLogP5.69
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.92
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(7-chloroquinazolin-4-yl)-2-methylindol-3-yl]acetic acid
CID 10126045
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-4-yl]acetic acid
CID 21436069
2-[1-(7-chloroquinolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetohydrazide
CID 21449397
[3-(chloromethyl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 68880111
2-(5-methoxy-2-methyl-1-quinolin-2-ylindol-3-yl)acetic acid
CID 54506415
ethyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217476
benzyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217475
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
(2S)-3-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxy-2-phenylpropanoic acid
CID 12606305
dicopper;tetrakis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);bis(pyridine)
CID 11983167
[3-(1,1-difluoro-6-phenylhex-1-en-2-yl)phenyl] 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 175582836

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate?
The IUPAC name of phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate (CID 21449391) is phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate.
What is the SMILES notation for phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate?
The canonical SMILES for phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate is COc1ccc2c(c1)c(CC(=O)Oc1ccccc1)c(C)n2-c1ncnc2cc(Cl)ccc12.
What is the InChIKey of phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate?
The InChIKey is RQQWXUQXVNZPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O3/c1-16-21(14-25(31)33-18-6-4-3-5-7-18)22-13-19(32-2)9-11-24(22)30(16)26-20-10-8-17(27)12-23(20)28-15-29-26/h3-13,15H,14H2,1-2H3.
What are the key properties of phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate?
phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate has a molecular weight of 457.92 g/mol, XLogP of 5.69, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[1-(7-chloroquinazolin-4-yl)-5-methoxy-2-methylindol-3-yl]acetate is sourced from PubChem (CID 21449391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).