2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

C25H27FN2O2 — CID 19435120

IUPAC2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1
InChIInChI=1S/C25H27FN2O2/c26-18-6-7-22-20(11-18)21-12-25(30)15-28(14-16-4-5-16)9-8-24(25,13-23(21)27-22)17-2-1-3-19(29)10-17/h1-3,6-7,10-11,16,27,29-30H,4-5,8-9,12-15H2
InChIKeyOFQDULKCWXMEMK-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.90
Rot. Bonds3

About 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol

2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (PubChem CID 19435120) has the molecular formula C25H27FN2O2 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
PubChem CID19435120
Molecular FormulaC25H27FN2O2
Molecular Weight406.50 g/mol
Exact Mass406.21
IUPAC Name2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol
SMILESOc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1
InChIInChI=1S/C25H27FN2O2/c26-18-6-7-22-20(11-18)21-12-25(30)15-28(14-16-4-5-16)9-8-24(25,13-23(21)27-22)17-2-1-3-19(29)10-17/h1-3,6-7,10-11,16,27,29-30H,4-5,8-9,12-15H2
InChIKeyOFQDULKCWXMEMK-UHFFFAOYSA-N
XLogP3.90
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 457967
(-)-Noribogaine
CID 3083548
(1S,13R,14R)-24-methyl-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720553
(1S,13R,14R)-24-(cyclobutylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720646
(1S,13R,14R)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.0^{1,13}.0^{3,11}.0^{5,10}.0^{16,21}]tetracosa-3(11),5(10),6,8,16(21),17,19-heptaen-19-ol
CID 16720745
11-Methyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15(20),16,18-heptaen-17-ol
CID 44439943
(1R,14S,15R)-25-(cyclopropylmethyl)-4,25-diazahexacyclo[13.7.3.01,14.03,11.05,10.017,22]pentacosa-3(11),5,7,9,17(22),18,20-heptaene-14,20-diol
CID 127032208
(1R,13S,14S)-24-(cyclopropylmethyl)-4,24-diazahexacyclo[12.7.3.01,13.03,11.05,10.016,21]tetracosa-3(11),5,7,9,16(21),17,19-heptaene-13,19-diol
CID 127033399
Piperidin[2,4-a,b]carbazole, 1,2,3,4-tetrahydro-N-n-pentyl-
CID 633053
3-((4aS,11aR)-2-Ethyl-1,2,3,4,5,6,11,11a-octahydro-pyrido[4,3-b]carbazol-4a-yl)-phenol
CID 9798314
(-) 1,2,3,4,5,11-Hexahydro-6-(2-hydroxy)phenyl-3-methyl-2,6-methano-6H-azocino[4,5-b]indole
CID 44285619
CID 44359441
CID 44359441

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The IUPAC name of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol (CID 19435120) is 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol.
What is the SMILES notation for 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The canonical SMILES for 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is Oc1cccc(C23CCN(CC4CC4)CC2(O)Cc2c([nH]c4ccc(F)cc24)C3)c1.
What is the InChIKey of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
The InChIKey is OFQDULKCWXMEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O2/c26-18-6-7-22-20(11-18)21-12-25(30)15-28(14-16-4-5-16)9-8-24(25,13-23(21)27-22)17-2-1-3-19(29)10-17/h1-3,6-7,10-11,16,27,29-30H,4-5,8-9,12-15H2.
What are the key properties of 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol?
2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol has a molecular weight of 406.50 g/mol, XLogP of 3.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-9-fluoro-4a-(3-hydroxyphenyl)-1,3,4,5,6,11-hexahydropyrido[4,3-b]carbazol-11a-ol is sourced from PubChem (CID 19435120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).