3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole

C28H24ClN5O3 — CID 130266009

IUPAC3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(-c4cccc(Cl)c4)noc3C)c12
InChIInChI=1S/C28H24ClN5O3/c1-13-25(15(3)37-33-13)21-11-22-20(12-24(21)35-5)26-23(30-16(4)31-28(26)32-22)10-19-14(2)36-34-27(19)17-7-6-8-18(29)9-17/h6-9,11-12H,10H2,1-5H3,(H,30,31,32)
InChIKeyYBBZNDVASHTBIX-UHFFFAOYSA-N
MW513.99 g/mol
LogP6.91
Rot. Bonds5

About 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole

3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole (PubChem CID 130266009) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole
PubChem CID130266009
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(-c4cccc(Cl)c4)noc3C)c12
InChIInChI=1S/C28H24ClN5O3/c1-13-25(15(3)37-33-13)21-11-22-20(12-24(21)35-5)26-23(30-16(4)31-28(26)32-22)10-19-14(2)36-34-27(19)17-7-6-8-18(29)9-17/h6-9,11-12H,10H2,1-5H3,(H,30,31,32)
InChIKeyYBBZNDVASHTBIX-UHFFFAOYSA-N
XLogP6.91
TPSA102.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole with MolForge

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Related Compounds

3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]aniline
CID 90388459
3-[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]-N,N-diethylaniline
CID 90395812
4-[4-(3-chlorophenyl)sulfonyl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 118340819
4-[4-[(1,5-dimethyl-3-propan-2-ylpyrazol-4-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 160962540
4-[6-methoxy-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 90388512
4-[4-[(2-tert-butylpyrazol-3-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 152950941
4-[6-methoxy-2-methyl-4-[[2-(1,3-oxazol-2-yl)-4-phenyl-1,3-thiazol-5-yl]methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 158911701
4-(4-isoquinolin-8-yl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 90395718
4-[6-methoxy-2-methyl-4-[(2-methyl-4-propan-2-yl-1,3-thiazol-5-yl)methyl]-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 157265027
4-[4-[(1-ethyl-3-propan-2-ylpyrazol-5-yl)methyl]-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
CID 158061373
4-(4-isoquinolin-5-yl-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethyl-1,2-oxazole
CID 90395727
cumene;7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
CID 144912740

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole (CID 130266009) is 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Cc3c(-c4cccc(Cl)c4)noc3C)c12.
What is the InChIKey of 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole?
The InChIKey is YBBZNDVASHTBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-13-25(15(3)37-33-13)21-11-22-20(12-24(21)35-5)26-23(30-16(4)31-28(26)32-22)10-19-14(2)36-34-27(19)17-7-6-8-18(29)9-17/h6-9,11-12H,10H2,1-5H3,(H,30,31,32).
What are the key properties of 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole?
3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole has a molecular weight of 513.99 g/mol, XLogP of 6.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-4-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-yl]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 130266009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).