2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

C27H31FN2O — CID 19435393

IUPAC2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(CC4CC4)CC2Cc2c(n(C)c4ccc(F)cc24)C3)c1
InChIInChI=1S/C27H31FN2O/c1-29-25-9-8-21(28)14-24(25)23-13-20-17-30(16-18-6-7-18)11-10-27(20,15-26(23)29)19-4-3-5-22(12-19)31-2/h3-5,8-9,12,14,18,20H,6-7,10-11,13,15-17H2,1-2H3
InChIKeyOCUHDQCHYBMEQL-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.09
Rot. Bonds4

About 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole

2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (PubChem CID 19435393) has the molecular formula C27H31FN2O and a molecular weight of 418.56 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
PubChem CID19435393
Molecular FormulaC27H31FN2O
Molecular Weight418.56 g/mol
Exact Mass418.24
IUPAC Name2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole
SMILESCOc1cccc(C23CCN(CC4CC4)CC2Cc2c(n(C)c4ccc(F)cc24)C3)c1
InChIInChI=1S/C27H31FN2O/c1-29-25-9-8-21(28)14-24(25)23-13-20-17-30(16-18-6-7-18)11-10-27(20,15-26(23)29)19-4-3-5-22(12-19)31-2/h3-5,8-9,12,14,18,20H,6-7,10-11,13,15-17H2,1-2H3
InChIKeyOCUHDQCHYBMEQL-UHFFFAOYSA-N
XLogP5.09
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The IUPAC name of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole (CID 19435393) is 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole.
What is the SMILES notation for 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The canonical SMILES for 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is COc1cccc(C23CCN(CC4CC4)CC2Cc2c(n(C)c4ccc(F)cc24)C3)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
The InChIKey is OCUHDQCHYBMEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O/c1-29-25-9-8-21(28)14-24(25)23-13-20-17-30(16-18-6-7-18)11-10-27(20,15-26(23)29)19-4-3-5-22(12-19)31-2/h3-5,8-9,12,14,18,20H,6-7,10-11,13,15-17H2,1-2H3.
What are the key properties of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole?
2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole has a molecular weight of 418.56 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-9-fluoro-4a-(3-methoxyphenyl)-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazole is sourced from PubChem (CID 19435393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).