[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone

C23H19ClN2O3 — CID 19787964

IUPAC[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone
SMILESCOCc1c(C(=O)C2CC2)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C23H19ClN2O3/c1-28-12-16-20-18(11-25-22(16)23(27)13-5-6-13)26-17-3-2-4-19(21(17)20)29-15-9-7-14(24)8-10-15/h2-4,7-11,13,26H,5-6,12H2,1H3
InChIKeyOSKCDQPADYGSMF-UHFFFAOYSA-N
MW406.87 g/mol
LogP5.90
Rot. Bonds6

About [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone

[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone (PubChem CID 19787964) has the molecular formula C23H19ClN2O3 and a molecular weight of 406.87 g/mol. Its IUPAC name is [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone
PubChem CID19787964
Molecular FormulaC23H19ClN2O3
Molecular Weight406.87 g/mol
Exact Mass406.11
IUPAC Name[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone
SMILESCOCc1c(C(=O)C2CC2)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12
InChIInChI=1S/C23H19ClN2O3/c1-28-12-16-20-18(11-25-22(16)23(27)13-5-6-13)26-17-3-2-4-19(21(17)20)29-15-9-7-14(24)8-10-15/h2-4,7-11,13,26H,5-6,12H2,1H3
InChIKeyOSKCDQPADYGSMF-UHFFFAOYSA-N
XLogP5.90
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone?
The IUPAC name of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone (CID 19787964) is [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone is COCc1c(C(=O)C2CC2)ncc2[nH]c3cccc(Oc4ccc(Cl)cc4)c3c12.
What is the InChIKey of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone?
The InChIKey is OSKCDQPADYGSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN2O3/c1-28-12-16-20-18(11-25-22(16)23(27)13-5-6-13)26-17-3-2-4-19(21(17)20)29-15-9-7-14(24)8-10-15/h2-4,7-11,13,26H,5-6,12H2,1H3.
What are the key properties of [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone?
[5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone has a molecular weight of 406.87 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 19787964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).