3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol

C29H27F2N5O — CID 135546228

IUPAC3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
SMILESCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4cc(F)cc(F)c4)c3c2)CC1
InChIInChI=1S/C29H27F2N5O/c1-2-36-11-9-20(10-12-36)32-21-7-8-23-22(16-21)27(29(37)35-23)26(17-13-18(30)15-19(31)14-17)28-33-24-5-3-4-6-25(24)34-28/h3-8,13-16,20,32,35,37H,2,9-12H2,1H3
InChIKeyJVRKYBFXSWEVFL-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.72
Rot. Bonds5

About 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol

3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol (PubChem CID 135546228) has the molecular formula C29H27F2N5O and a molecular weight of 499.57 g/mol. Its IUPAC name is 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
PubChem CID135546228
Molecular FormulaC29H27F2N5O
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
SMILESCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4cc(F)cc(F)c4)c3c2)CC1
InChIInChI=1S/C29H27F2N5O/c1-2-36-11-9-20(10-12-36)32-21-7-8-23-22(16-21)27(29(37)35-23)26(17-13-18(30)15-19(31)14-17)28-33-24-5-3-4-6-25(24)34-28/h3-8,13-16,20,32,35,37H,2,9-12H2,1H3
InChIKeyJVRKYBFXSWEVFL-UHFFFAOYSA-N
XLogP4.72
TPSA76.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The IUPAC name of 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol (CID 135546228) is 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol.
What is the SMILES notation for 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The canonical SMILES for 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol is CCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4cc(F)cc(F)c4)c3c2)CC1.
What is the InChIKey of 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The InChIKey is JVRKYBFXSWEVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O/c1-2-36-11-9-20(10-12-36)32-21-7-8-23-22(16-21)27(29(37)35-23)26(17-13-18(30)15-19(31)14-17)28-33-24-5-3-4-6-25(24)34-28/h3-8,13-16,20,32,35,37H,2,9-12H2,1H3.
What are the key properties of 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol has a molecular weight of 499.57 g/mol, XLogP of 4.72, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzimidazol-2-ylidene-(3,5-difluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol is sourced from PubChem (CID 135546228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).