3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol

C30H31N5O2 — CID 135543821

IUPAC3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol
SMILESCOCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C30H31N5O2/c1-37-18-17-35-15-13-21(14-16-35)31-22-11-12-24-23(19-22)28(30(36)34-24)27(20-7-3-2-4-8-20)29-32-25-9-5-6-10-26(25)33-29/h2-12,19,21,31,34,36H,13-18H2,1H3
InChIKeyPFCXUEAFVXWHAD-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.07
Rot. Bonds7

About 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol

3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol (PubChem CID 135543821) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol
PubChem CID135543821
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol
SMILESCOCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4ccccc4)c3c2)CC1
InChIInChI=1S/C30H31N5O2/c1-37-18-17-35-15-13-21(14-16-35)31-22-11-12-24-23(19-22)28(30(36)34-24)27(20-7-3-2-4-8-20)29-32-25-9-5-6-10-26(25)33-29/h2-12,19,21,31,34,36H,13-18H2,1H3
InChIKeyPFCXUEAFVXWHAD-UHFFFAOYSA-N
XLogP4.07
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol?
The IUPAC name of 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol (CID 135543821) is 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol.
What is the SMILES notation for 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol?
The canonical SMILES for 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol is COCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4ccccc4)c3c2)CC1.
What is the InChIKey of 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol?
The InChIKey is PFCXUEAFVXWHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-37-18-17-35-15-13-21(14-16-35)31-22-11-12-24-23(19-22)28(30(36)34-24)27(20-7-3-2-4-8-20)29-32-25-9-5-6-10-26(25)33-29/h2-12,19,21,31,34,36H,13-18H2,1H3.
What are the key properties of 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol?
3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol has a molecular weight of 493.61 g/mol, XLogP of 4.07, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzimidazol-2-ylidene(phenyl)methyl]-5-[[1-(2-methoxyethyl)piperidin-4-yl]amino]-1H-indol-2-ol is sourced from PubChem (CID 135543821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).