ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

C19H18ClN5O3 — CID 53008055

IUPACethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCCc2c[nH]c3ccc(Cl)cc23)c2c(C)noc2n1
InChIInChI=1S/C19H18ClN5O3/c1-3-27-19(26)17-23-16(15-10(2)25-28-18(15)24-17)21-7-6-11-9-22-14-5-4-12(20)8-13(11)14/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,21,23,24)
InChIKeyOKQGZWHYAZJQBW-UHFFFAOYSA-N
MW399.84 g/mol
LogP3.89
Rot. Bonds6

About ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate

ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (PubChem CID 53008055) has the molecular formula C19H18ClN5O3 and a molecular weight of 399.84 g/mol. Its IUPAC name is ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
PubChem CID53008055
Molecular FormulaC19H18ClN5O3
Molecular Weight399.84 g/mol
Exact Mass399.11
IUPAC Nameethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1nc(NCCc2c[nH]c3ccc(Cl)cc23)c2c(C)noc2n1
InChIInChI=1S/C19H18ClN5O3/c1-3-27-19(26)17-23-16(15-10(2)25-28-18(15)24-17)21-7-6-11-9-22-14-5-4-12(20)8-13(11)14/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,21,23,24)
InChIKeyOKQGZWHYAZJQBW-UHFFFAOYSA-N
XLogP3.89
TPSA105.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.84
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate with MolForge

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Related Compounds

N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3-methyl-1,2,4-oxadiazole-5-carboxamide
CID 39309401
ethyl 4-(5-chloro-1H-indol-3-yl)butanoate
CID 18175108
ethyl 5-[[2-(5-methyl-1H-indol-3-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylate;hydrochloride
CID 90485840
ethyl 4-(2,6-dimethylanilino)-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53000501
ethyl 3-methyl-4-[(4-propan-2-yloxyphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 53086530
4-chloro-N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,2-oxazole-3-carboxamide
CID 141441300
2-(6-ethyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-[2-(5-methyl-1H-indol-3-yl)ethyl]acetamide
CID 53012897
ethyl 4-[[(2R)-butan-2-yl]amino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate
CID 92726131
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-5-[(2,5-difluorophenyl)methyl]-1,2,4-oxadiazole-3-carboxamide
CID 66832117
ethyl 2-[[2-(5-chloro-1H-indol-3-yl)acetyl]amino]benzoate
CID 110428322
N-[2-(5-chloro-1H-indol-3-yl)ethyl]-3,4-dimethylbenzamide
CID 17271786
methyl N-[2-[2-(5-chloro-1H-indol-3-yl)ethylamino]-2-oxoethyl]carbamate
CID 71994383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate (CID 53008055) is ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is CCOC(=O)c1nc(NCCc2c[nH]c3ccc(Cl)cc23)c2c(C)noc2n1.
What is the InChIKey of ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
The InChIKey is OKQGZWHYAZJQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O3/c1-3-27-19(26)17-23-16(15-10(2)25-28-18(15)24-17)21-7-6-11-9-22-14-5-4-12(20)8-13(11)14/h4-5,8-9,22H,3,6-7H2,1-2H3,(H,21,23,24).
What are the key properties of ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate?
ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate has a molecular weight of 399.84 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(5-chloro-1H-indol-3-yl)ethylamino]-3-methyl-[1,2]oxazolo[5,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53008055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).