1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one

C29H28FNO — CID 165018573

IUPAC1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)C1CCCc2c1c1ccccc1n2Cc1cccc(F)c1
InChIInChI=1S/C29H28FNO/c30-23-13-6-12-22(19-23)20-31-26-16-5-4-14-24(26)29-25(15-8-17-27(29)31)28(32)18-7-11-21-9-2-1-3-10-21/h1-6,9-10,12-14,16,19,25H,7-8,11,15,17-18,20H2
InChIKeyKUQZTMGWQQIRRM-UHFFFAOYSA-N
MW425.55 g/mol
LogP6.84
Rot. Bonds7

About 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one

1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one (PubChem CID 165018573) has the molecular formula C29H28FNO and a molecular weight of 425.55 g/mol. Its IUPAC name is 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
PubChem CID165018573
Molecular FormulaC29H28FNO
Molecular Weight425.55 g/mol
Exact Mass425.22
IUPAC Name1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)C1CCCc2c1c1ccccc1n2Cc1cccc(F)c1
InChIInChI=1S/C29H28FNO/c30-23-13-6-12-22(19-23)20-31-26-16-5-4-14-24(26)29-25(15-8-17-27(29)31)28(32)18-7-11-21-9-2-1-3-10-21/h1-6,9-10,12-14,16,19,25H,7-8,11,15,17-18,20H2
InChIKeyKUQZTMGWQQIRRM-UHFFFAOYSA-N
XLogP6.84
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-(2-phenylmethoxyethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 66679594
4-[[(5S)-9-benzyl-5-carbamoyl-2-ethyl-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
CID 54302405
9-benzyl-5-methoxy-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 22739584
1-[(3-fluorophenyl)methyl]-4-(3-phenylpropyl)piperazine;oxalic acid
CID 90483959
4-[[9-benzyl-5-carbamoyl-2-(2-cyanoethyl)-5,6,7,8-tetrahydrocarbazol-3-yl]oxy]butanoic acid
CID 18671960
2-[[1-carbamoyl-4-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-cyclopenta[b]indol-8-yl]oxy]acetic acid
CID 10271234
[9-(2-(18F)fluoroethyl)-1,2,3,4-tetrahydrocarbazol-4-yl]-piperidin-1-ylmethanone
CID 57392496
(3S)-N-(2,3-dimethylphenyl)-9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazole-3-carboxamide
CID 154688230
9-(2-(18F)fluoroethyl)-N,N-dihexyl-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57397041
9-[(4-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 167090949
(4R)-9-methyl-1,2,3,4-tetrahydrocarbazole-4-carboxylic acid
CID 129405918
3-[1-[(3-fluorophenyl)methyl]indol-3-yl]propanoic acid
CID 43825874

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one (CID 165018573) is 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)C1CCCc2c1c1ccccc1n2Cc1cccc(F)c1.
What is the InChIKey of 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one?
The InChIKey is KUQZTMGWQQIRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO/c30-23-13-6-12-22(19-23)20-31-26-16-5-4-14-24(26)29-25(15-8-17-27(29)31)28(32)18-7-11-21-9-2-1-3-10-21/h1-6,9-10,12-14,16,19,25H,7-8,11,15,17-18,20H2.
What are the key properties of 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one?
1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one has a molecular weight of 425.55 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-4-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 165018573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).