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

C26H29FN2O — CID 19435757

IUPAC3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
SMILESCn1c2c(c3cc(F)ccc31)CC1CN(CC3CC3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C26H29FN2O/c1-28-24-8-7-20(27)13-23(24)22-12-19-16-29(15-17-5-6-17)10-9-26(19,14-25(22)28)18-3-2-4-21(30)11-18/h2-4,7-8,11,13,17,19,30H,5-6,9-10,12,14-16H2,1H3
InChIKeyYEMTYSPBMVWEBQ-UHFFFAOYSA-N
MW404.53 g/mol
LogP4.79
Rot. Bonds3

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

3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol (PubChem CID 19435757) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol.

Molecular Properties

Compound Name3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
PubChem CID19435757
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol
SMILESCn1c2c(c3cc(F)ccc31)CC1CN(CC3CC3)CCC1(c1cccc(O)c1)C2
InChIInChI=1S/C26H29FN2O/c1-28-24-8-7-20(27)13-23(24)22-12-19-16-29(15-17-5-6-17)10-9-26(19,14-25(22)28)18-3-2-4-21(30)11-18/h2-4,7-8,11,13,17,19,30H,5-6,9-10,12,14-16H2,1H3
InChIKeyYEMTYSPBMVWEBQ-UHFFFAOYSA-N
XLogP4.79
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 54.79
H-Bond Donors ≤ 51
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 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The IUPAC name of 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol (CID 19435757) is 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol.
What is the SMILES notation for 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The canonical SMILES for 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol is Cn1c2c(c3cc(F)ccc31)CC1CN(CC3CC3)CCC1(c1cccc(O)c1)C2.
What is the InChIKey of 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
The InChIKey is YEMTYSPBMVWEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-28-24-8-7-20(27)13-23(24)22-12-19-16-29(15-17-5-6-17)10-9-26(19,14-25(22)28)18-3-2-4-21(30)11-18/h2-4,7-8,11,13,17,19,30H,5-6,9-10,12,14-16H2,1H3.
What are the key properties of 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol?
3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol has a molecular weight of 404.53 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethyl)-9-fluoro-6-methyl-1,3,4,5,11,11a-hexahydropyrido[4,3-b]carbazol-4a-yl]phenol is sourced from PubChem (CID 19435757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).