1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole

C18H17ClN4O — CID 90388075

IUPAC1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole
SMILESCOc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c12
InChIInChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
InChIKeyLVQHGMXOYRNRQU-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.40
Rot. Bonds2

About 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole

1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole (PubChem CID 90388075) has the molecular formula C18H17ClN4O and a molecular weight of 340.81 g/mol. Its IUPAC name is 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole
PubChem CID90388075
Molecular FormulaC18H17ClN4O
Molecular Weight340.81 g/mol
Exact Mass340.11
IUPAC Name1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole
SMILESCOc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c12
InChIInChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3
InChIKeyLVQHGMXOYRNRQU-UHFFFAOYSA-N
XLogP4.40
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole?
The IUPAC name of 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole (CID 90388075) is 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole.
What is the SMILES notation for 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole?
The canonical SMILES for 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole is COc1cc2c(cc1-c1c(C)nn(C)c1C)[nH]c1ccnc(Cl)c12.
What is the InChIKey of 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole?
The InChIKey is LVQHGMXOYRNRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O/c1-9-16(10(2)23(3)22-9)12-7-14-11(8-15(12)24-4)17-13(21-14)5-6-20-18(17)19/h5-8,21H,1-4H3.
What are the key properties of 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole?
1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole has a molecular weight of 340.81 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-8-methoxy-7-(1,3,5-trimethylpyrazol-4-yl)-5H-pyrido[4,3-b]indole is sourced from PubChem (CID 90388075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).