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

C26H30FN5O — CID 59978923

IUPAC3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CCNC2=N[C@@H]3CCc4cc(F)ccc4[C@@H]3C2)CC1
InChIInChI=1S/C26H30FN5O/c27-18-6-7-20-17(15-18)5-8-22-21(20)16-25(29-22)28-11-14-31-12-9-19(10-13-31)32-24-4-2-1-3-23(24)30-26(32)33/h1-4,6-7,15,19,21-22H,5,8-14,16H2,(H,28,29)(H,30,33)/t21-,22+/m0/s1
InChIKeyLXTCYASYKJHKBU-FCHUYYIVSA-N
MW447.56 g/mol
LogP3.60
Rot. Bonds4

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

3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 59978923) has the molecular formula C26H30FN5O and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID59978923
Molecular FormulaC26H30FN5O
Molecular Weight447.56 g/mol
Exact Mass447.24
IUPAC Name3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CCNC2=N[C@@H]3CCc4cc(F)ccc4[C@@H]3C2)CC1
InChIInChI=1S/C26H30FN5O/c27-18-6-7-20-17(15-18)5-8-22-21(20)16-25(29-22)28-11-14-31-12-9-19(10-13-31)32-24-4-2-1-3-23(24)30-26(32)33/h1-4,6-7,15,19,21-22H,5,8-14,16H2,(H,28,29)(H,30,33)/t21-,22+/m0/s1
InChIKeyLXTCYASYKJHKBU-FCHUYYIVSA-N
XLogP3.60
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 59978923) is 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CCNC2=N[C@@H]3CCc4cc(F)ccc4[C@@H]3C2)CC1.
What is the InChIKey of 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is LXTCYASYKJHKBU-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H30FN5O/c27-18-6-7-20-17(15-18)5-8-22-21(20)16-25(29-22)28-11-14-31-12-9-19(10-13-31)32-24-4-2-1-3-23(24)30-26(32)33/h1-4,6-7,15,19,21-22H,5,8-14,16H2,(H,28,29)(H,30,33)/t21-,22+/m0/s1.
What are the key properties of 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 447.56 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[[(3aR,9bS)-7-fluoro-3a,4,5,9b-tetrahydro-1H-benzo[e]indol-2-yl]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 59978923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).