ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate

C22H25ClN4O2 — CID 50942884

IUPACethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccncn1
InChIInChI=1S/C22H25ClN4O2/c1-3-29-22(28)10-15(19-6-8-24-14-25-19)12-27-20-5-4-16(23)11-17(20)18-13-26(2)9-7-21(18)27/h4-6,8,11,14-15H,3,7,9-10,12-13H2,1-2H3
InChIKeyJMUDNIVXUUPVJO-UHFFFAOYSA-N
MW412.92 g/mol
LogP3.81
Rot. Bonds6

About ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate

ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate (PubChem CID 50942884) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate
PubChem CID50942884
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Nameethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccncn1
InChIInChI=1S/C22H25ClN4O2/c1-3-29-22(28)10-15(19-6-8-24-14-25-19)12-27-20-5-4-16(23)11-17(20)18-13-26(2)9-7-21(18)27/h4-6,8,11,14-15H,3,7,9-10,12-13H2,1-2H3
InChIKeyJMUDNIVXUUPVJO-UHFFFAOYSA-N
XLogP3.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate?
The IUPAC name of ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate (CID 50942884) is ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate.
What is the SMILES notation for ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate?
The canonical SMILES for ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate is CCOC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1ccncn1.
What is the InChIKey of ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate?
The InChIKey is JMUDNIVXUUPVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-3-29-22(28)10-15(19-6-8-24-14-25-19)12-27-20-5-4-16(23)11-17(20)18-13-26(2)9-7-21(18)27/h4-6,8,11,14-15H,3,7,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate?
ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate has a molecular weight of 412.92 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate is sourced from PubChem (CID 50942884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).