ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate

C26H27ClN4O5 — CID 135333471

IUPACethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(-c2cc(NCCN3C(=O)Cc4c(OC)ccc(Cl)c43)ncn2)cc1OCC
InChIInChI=1S/C26H27ClN4O5/c1-4-35-22-12-16(6-7-17(22)26(33)36-5-2)20-14-23(30-15-29-20)28-10-11-31-24(32)13-18-21(34-3)9-8-19(27)25(18)31/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,28,29,30)
InChIKeyDUWXXBQEFPVIQR-UHFFFAOYSA-N
MW510.98 g/mol
LogP4.38
Rot. Bonds10

About ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate

ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate (PubChem CID 135333471) has the molecular formula C26H27ClN4O5 and a molecular weight of 510.98 g/mol. Its IUPAC name is ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate
PubChem CID135333471
Molecular FormulaC26H27ClN4O5
Molecular Weight510.98 g/mol
Exact Mass510.17
IUPAC Nameethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(-c2cc(NCCN3C(=O)Cc4c(OC)ccc(Cl)c43)ncn2)cc1OCC
InChIInChI=1S/C26H27ClN4O5/c1-4-35-22-12-16(6-7-17(22)26(33)36-5-2)20-14-23(30-15-29-20)28-10-11-31-24(32)13-18-21(34-3)9-8-19(27)25(18)31/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,28,29,30)
InChIKeyDUWXXBQEFPVIQR-UHFFFAOYSA-N
XLogP4.38
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.98
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate with MolForge

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Related Compounds

ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
CID 135333692
3-[2-ethoxy-4-[6-[2-(2-methoxy-4,5-dimethylphenyl)ethylamino]pyrimidin-4-yl]phenoxy]propanoic acid
CID 135380657
4-[6-[2-(7-chloro-4-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333483
4-[6-[2-(4-chloro-7-fluoro-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333460
2-ethoxy-4-[6-[2-(5-methoxy-1-methylindol-4-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135380377
4-[6-[2-(5-chloro-7-methyl-[1,3]dioxolo[4,5-e]indol-6-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoic acid
CID 135333443
2-[2-ethoxy-4-[6-[2-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]pyrimidin-4-yl]phenyl]acetic acid
CID 156562572
2-[2-ethoxy-4-[6-[2-(3-methoxynaphthalen-2-yl)ethylamino]pyrimidin-4-yl]phenoxy]acetic acid
CID 135381164
2-chloro-6-ethoxy-4-[6-[2-(4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 135334105
2-ethoxy-4-[6-[2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]pyrimidin-4-yl]benzoic acid
CID 156562562
2-[4-[6-[2-(5-chloro-7-methoxy-2-methyl-1-benzofuran-3-yl)ethylamino]pyrimidin-4-yl]-2-ethoxyphenyl]acetic acid
CID 165174431
2-ethoxy-4-[6-[2-(7-fluoro-4-methoxy-2-methylindol-1-yl)ethylamino]pyrimidin-4-yl]benzenesulfonamide
CID 156760065

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate?
The IUPAC name of ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate (CID 135333471) is ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate.
What is the SMILES notation for ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate?
The canonical SMILES for ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate is CCOC(=O)c1ccc(-c2cc(NCCN3C(=O)Cc4c(OC)ccc(Cl)c43)ncn2)cc1OCC.
What is the InChIKey of ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate?
The InChIKey is DUWXXBQEFPVIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5/c1-4-35-22-12-16(6-7-17(22)26(33)36-5-2)20-14-23(30-15-29-20)28-10-11-31-24(32)13-18-21(34-3)9-8-19(27)25(18)31/h6-9,12,14-15H,4-5,10-11,13H2,1-3H3,(H,28,29,30).
What are the key properties of ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate?
ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate has a molecular weight of 510.98 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate is sourced from PubChem (CID 135333471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).