4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

C27H23N5O2 — CID 123740373

IUPAC4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn(-c4ccccc4)nc3C)c12
InChIInChI=1S/C27H23N5O2/c1-15-21(14-32(30-15)18-8-6-5-7-9-18)27-26-19-13-24(33-4)20(25-16(2)31-34-17(25)3)12-23(19)29-22(26)10-11-28-27/h5-14,29H,1-4H3
InChIKeyKLKMODXQLGKDKQ-UHFFFAOYSA-N
MW449.51 g/mol
LogP6.16
Rot. Bonds4

About 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole

4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 123740373) has the molecular formula C27H23N5O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID123740373
Molecular FormulaC27H23N5O2
Molecular Weight449.51 g/mol
Exact Mass449.19
IUPAC Name4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn(-c4ccccc4)nc3C)c12
InChIInChI=1S/C27H23N5O2/c1-15-21(14-32(30-15)18-8-6-5-7-9-18)27-26-19-13-24(33-4)20(25-16(2)31-34-17(25)3)12-23(19)29-22(26)10-11-28-27/h5-14,29H,1-4H3
InChIKeyKLKMODXQLGKDKQ-UHFFFAOYSA-N
XLogP6.16
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole (CID 123740373) is 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ccnc(-c3cn(-c4ccccc4)nc3C)c12.
What is the InChIKey of 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is KLKMODXQLGKDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O2/c1-15-21(14-32(30-15)18-8-6-5-7-9-18)27-26-19-13-24(33-4)20(25-16(2)31-34-17(25)3)12-23(19)29-22(26)10-11-28-27/h5-14,29H,1-4H3.
What are the key properties of 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole?
4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 449.51 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-methoxy-1-(3-methyl-1-phenylpyrazol-4-yl)-5H-pyrido[4,3-b]indol-7-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 123740373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).