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

C29H28FN5O — CID 135488014

IUPAC3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
SMILESCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C29H28FN5O/c1-2-35-14-12-20(13-15-35)31-21-10-11-23-22(17-21)27(29(36)34-23)26(18-6-5-7-19(30)16-18)28-32-24-8-3-4-9-25(24)33-28/h3-11,16-17,20,31,34,36H,2,12-15H2,1H3
InChIKeyJISHAXACSODFQO-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.58
Rot. Bonds5

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

3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol (PubChem CID 135488014) has the molecular formula C29H28FN5O and a molecular weight of 481.58 g/mol. Its IUPAC name is 3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
PubChem CID135488014
Molecular FormulaC29H28FN5O
Molecular Weight481.58 g/mol
Exact Mass481.23
IUPAC Name3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
SMILESCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4cccc(F)c4)c3c2)CC1
InChIInChI=1S/C29H28FN5O/c1-2-35-14-12-20(13-15-35)31-21-10-11-23-22(17-21)27(29(36)34-23)26(18-6-5-7-19(30)16-18)28-32-24-8-3-4-9-25(24)33-28/h3-11,16-17,20,31,34,36H,2,12-15H2,1H3
InChIKeyJISHAXACSODFQO-UHFFFAOYSA-N
XLogP4.58
TPSA76.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.58
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-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The IUPAC name of 3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol (CID 135488014) is 3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol.
What is the SMILES notation for 3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The canonical SMILES for 3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol is CCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4cccc(F)c4)c3c2)CC1.
What is the InChIKey of 3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The InChIKey is JISHAXACSODFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O/c1-2-35-14-12-20(13-15-35)31-21-10-11-23-22(17-21)27(29(36)34-23)26(18-6-5-7-19(30)16-18)28-32-24-8-3-4-9-25(24)33-28/h3-11,16-17,20,31,34,36H,2,12-15H2,1H3.
What are the key properties of 3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
3-[benzimidazol-2-ylidene-(3-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol has a molecular weight of 481.58 g/mol, XLogP of 4.58, 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-fluorophenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol is sourced from PubChem (CID 135488014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).