[6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate

C19H13ClN2O4 — CID 67871482

IUPAC[6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
SMILESCc1c(OC(=O)O)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4)cc3c12
InChIInChI=1S/C19H13ClN2O4/c1-10-17-14-8-13(25-12-4-2-11(20)3-5-12)6-7-15(14)22-16(17)9-21-18(10)26-19(23)24/h2-9,22H,1H3,(H,23,24)
InChIKeyQVDMWXBNWSTESM-UHFFFAOYSA-N
MW368.78 g/mol
LogP5.53
Rot. Bonds3

About [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate

[6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate (PubChem CID 67871482) has the molecular formula C19H13ClN2O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
PubChem CID67871482
Molecular FormulaC19H13ClN2O4
Molecular Weight368.78 g/mol
Exact Mass368.06
IUPAC Name[6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate
SMILESCc1c(OC(=O)O)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4)cc3c12
InChIInChI=1S/C19H13ClN2O4/c1-10-17-14-8-13(25-12-4-2-11(20)3-5-12)6-7-15(14)22-16(17)9-21-18(10)26-19(23)24/h2-9,22H,1H3,(H,23,24)
InChIKeyQVDMWXBNWSTESM-UHFFFAOYSA-N
XLogP5.53
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.78
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
The IUPAC name of [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate (CID 67871482) is [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate.
What is the SMILES notation for [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
The canonical SMILES for [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate is Cc1c(OC(=O)O)ncc2[nH]c3ccc(Oc4ccc(Cl)cc4)cc3c12.
What is the InChIKey of [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
The InChIKey is QVDMWXBNWSTESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O4/c1-10-17-14-8-13(25-12-4-2-11(20)3-5-12)6-7-15(14)22-16(17)9-21-18(10)26-19(23)24/h2-9,22H,1H3,(H,23,24).
What are the key properties of [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate?
[6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate has a molecular weight of 368.78 g/mol, XLogP of 5.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-chlorophenoxy)-4-methyl-9H-pyrido[3,4-b]indol-3-yl] hydrogen carbonate is sourced from PubChem (CID 67871482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).