[(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate

C25H29FN2O3 — CID 54194129

IUPAC[(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-27(2)25(30)31-24-7-3-5-19-20-14-16-28(22(20)13-12-21(19)24)15-4-6-23(29)17-8-10-18(26)11-9-17/h3,5,7-11,20,22H,4,6,12-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyPKOYHKBLMDEFEK-RBBKRZOGSA-N
MW424.52 g/mol
LogP4.65
Rot. Bonds6

About [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate

[(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate (PubChem CID 54194129) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
PubChem CID54194129
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name[(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate
SMILESCN(C)C(=O)Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-27(2)25(30)31-24-7-3-5-19-20-14-16-28(22(20)13-12-21(19)24)15-4-6-23(29)17-8-10-18(26)11-9-17/h3,5,7-11,20,22H,4,6,12-16H2,1-2H3/t20-,22+/m0/s1
InChIKeyPKOYHKBLMDEFEK-RBBKRZOGSA-N
XLogP4.65
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The IUPAC name of [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate (CID 54194129) is [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate is CN(C)C(=O)Oc1cccc2c1CC[C@@H]1[C@H]2CCN1CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
The InChIKey is PKOYHKBLMDEFEK-RBBKRZOGSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-27(2)25(30)31-24-7-3-5-19-20-14-16-28(22(20)13-12-21(19)24)15-4-6-23(29)17-8-10-18(26)11-9-17/h3,5,7-11,20,22H,4,6,12-16H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate?
[(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate has a molecular weight of 424.52 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,9bS)-3-[4-(4-fluorophenyl)-4-oxobutyl]-1,2,3a,4,5,9b-hexahydrobenzo[e]indol-6-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 54194129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).