1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one

C27H31FN4O — CID 136650944

IUPAC1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1C1CCN(CC/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1
InChIInChI=1S/C27H31FN4O/c28-20-6-7-22-18(15-20)5-8-24-23(22)17-26(30-24)29-11-14-31-12-9-21(10-13-31)32-25-4-2-1-3-19(25)16-27(32)33/h1-4,6-7,15,21,23-24H,5,8-14,16-17H2,(H,29,30)/t23-,24+/m0/s1
InChIKeyIFBQBAWWHXXAFI-BJKOFHAPSA-N
MW446.57 g/mol
LogP3.67
Rot. Bonds4

About 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one

1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one (PubChem CID 136650944) has the molecular formula C27H31FN4O and a molecular weight of 446.57 g/mol. Its IUPAC name is 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one.

Molecular Properties

Compound Name1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one
PubChem CID136650944
Molecular FormulaC27H31FN4O
Molecular Weight446.57 g/mol
Exact Mass446.25
IUPAC Name1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one
SMILESO=C1Cc2ccccc2N1C1CCN(CC/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1
InChIInChI=1S/C27H31FN4O/c28-20-6-7-22-18(15-20)5-8-24-23(22)17-26(30-24)29-11-14-31-12-9-21(10-13-31)32-25-4-2-1-3-19(25)16-27(32)33/h1-4,6-7,15,21,23-24H,5,8-14,16-17H2,(H,29,30)/t23-,24+/m0/s1
InChIKeyIFBQBAWWHXXAFI-BJKOFHAPSA-N
XLogP3.67
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.57
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one?
The IUPAC name of 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one (CID 136650944) is 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one.
What is the SMILES notation for 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one?
The canonical SMILES for 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one is O=C1Cc2ccccc2N1C1CCN(CC/N=C2\C[C@H]3c4ccc(F)cc4CC[C@H]3N2)CC1.
What is the InChIKey of 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one?
The InChIKey is IFBQBAWWHXXAFI-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H31FN4O/c28-20-6-7-22-18(15-20)5-8-24-23(22)17-26(30-24)29-11-14-31-12-9-21(10-13-31)32-25-4-2-1-3-19(25)16-27(32)33/h1-4,6-7,15,21,23-24H,5,8-14,16-17H2,(H,29,30)/t23-,24+/m0/s1.
What are the key properties of 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one?
1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one has a molecular weight of 446.57 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[[(3aR,9bS)-7-fluoro-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-3H-indol-2-one is sourced from PubChem (CID 136650944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).