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

C26H31N5O — CID 136500375

IUPAC3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC/N=C2\C[C@H]3c4ccccc4CC[C@H]3N2)CC1
InChIInChI=1S/C26H31N5O/c32-26-29-23-7-3-4-8-24(23)31(26)19-11-14-30(15-12-19)16-13-27-25-17-21-20-6-2-1-5-18(20)9-10-22(21)28-25/h1-8,19,21-22H,9-17H2,(H,27,28)(H,29,32)/t21-,22+/m0/s1
InChIKeyKNTQSSPFQUIPCV-FCHUYYIVSA-N
MW429.57 g/mol
LogP3.46
Rot. Bonds4

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

3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 136500375) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID136500375
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCN(CC/N=C2\C[C@H]3c4ccccc4CC[C@H]3N2)CC1
InChIInChI=1S/C26H31N5O/c32-26-29-23-7-3-4-8-24(23)31(26)19-11-14-30(15-12-19)16-13-27-25-17-21-20-6-2-1-5-18(20)9-10-22(21)28-25/h1-8,19,21-22H,9-17H2,(H,27,28)(H,29,32)/t21-,22+/m0/s1
InChIKeyKNTQSSPFQUIPCV-FCHUYYIVSA-N
XLogP3.46
TPSA65.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]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)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 136500375) is 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCN(CC/N=C2\C[C@H]3c4ccccc4CC[C@H]3N2)CC1.
What is the InChIKey of 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is KNTQSSPFQUIPCV-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H31N5O/c32-26-29-23-7-3-4-8-24(23)31(26)19-11-14-30(15-12-19)16-13-27-25-17-21-20-6-2-1-5-18(20)9-10-22(21)28-25/h1-8,19,21-22H,9-17H2,(H,27,28)(H,29,32)/t21-,22+/m0/s1.
What are the key properties of 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 429.57 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[[(3aR,9bS)-1,3,3a,4,5,9b-hexahydrobenzo[e]indol-2-ylidene]amino]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 136500375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).