[(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone

C27H28FN2O+ — CID 11914109

IUPAC[(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc2c(c1)[C@H]1C[N+](C)(Cc3ccccc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28FN2O/c1-19-8-13-25-23(16-19)24-18-30(2,17-20-6-4-3-5-7-20)15-14-26(24)29(25)27(31)21-9-11-22(28)12-10-21/h3-13,16,24,26H,14-15,17-18H2,1-2H3/q+1/t24-,26+,30?/m1/s1
InChIKeyNAWJCFHFONIOEE-MJAHCGDXSA-N
MW415.53 g/mol
LogP5.30
Rot. Bonds3

About [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone

[(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone (PubChem CID 11914109) has the molecular formula C27H28FN2O+ and a molecular weight of 415.53 g/mol. Its IUPAC name is [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone
PubChem CID11914109
Molecular FormulaC27H28FN2O+
Molecular Weight415.53 g/mol
Exact Mass415.22
IUPAC Name[(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone
SMILESCc1ccc2c(c1)[C@H]1C[N+](C)(Cc3ccccc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C27H28FN2O/c1-19-8-13-25-23(16-19)24-18-30(2,17-20-6-4-3-5-7-20)15-14-26(24)29(25)27(31)21-9-11-22(28)12-10-21/h3-13,16,24,26H,14-15,17-18H2,1-2H3/q+1/t24-,26+,30?/m1/s1
InChIKeyNAWJCFHFONIOEE-MJAHCGDXSA-N
XLogP5.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone (CID 11914109) is [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone is Cc1ccc2c(c1)[C@H]1C[N+](C)(Cc3ccccc3)CC[C@@H]1N2C(=O)c1ccc(F)cc1.
What is the InChIKey of [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is NAWJCFHFONIOEE-MJAHCGDXSA-N. The full InChI is InChI=1S/C27H28FN2O/c1-19-8-13-25-23(16-19)24-18-30(2,17-20-6-4-3-5-7-20)15-14-26(24)29(25)27(31)21-9-11-22(28)12-10-21/h3-13,16,24,26H,14-15,17-18H2,1-2H3/q+1/t24-,26+,30?/m1/s1.
What are the key properties of [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone?
[(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 415.53 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,9bS)-2-benzyl-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-ium-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 11914109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).