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

C30H31N5O2 — CID 135488027

IUPAC3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
SMILESCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4ccc(OC)cc4)c3c2)CC1
InChIInChI=1S/C30H31N5O2/c1-3-35-16-14-20(15-17-35)31-21-10-13-24-23(18-21)28(30(36)34-24)27(19-8-11-22(37-2)12-9-19)29-32-25-6-4-5-7-26(25)33-29/h4-13,18,20,31,34,36H,3,14-17H2,1-2H3
InChIKeyUHUMSNCJFWFTPQ-UHFFFAOYSA-N
MW493.61 g/mol
LogP4.45
Rot. Bonds6

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

3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol (PubChem CID 135488027) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol.

Molecular Properties

Compound Name3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
PubChem CID135488027
Molecular FormulaC30H31N5O2
Molecular Weight493.61 g/mol
Exact Mass493.25
IUPAC Name3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol
SMILESCCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4ccc(OC)cc4)c3c2)CC1
InChIInChI=1S/C30H31N5O2/c1-3-35-16-14-20(15-17-35)31-21-10-13-24-23(18-21)28(30(36)34-24)27(19-8-11-22(37-2)12-9-19)29-32-25-6-4-5-7-26(25)33-29/h4-13,18,20,31,34,36H,3,14-17H2,1-2H3
InChIKeyUHUMSNCJFWFTPQ-UHFFFAOYSA-N
XLogP4.45
TPSA85.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.45
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-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The IUPAC name of 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol (CID 135488027) is 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol.
What is the SMILES notation for 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The canonical SMILES for 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol is CCN1CCC(Nc2ccc3[nH]c(O)c(C(=C4N=c5ccccc5=N4)c4ccc(OC)cc4)c3c2)CC1.
What is the InChIKey of 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
The InChIKey is UHUMSNCJFWFTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-3-35-16-14-20(15-17-35)31-21-10-13-24-23(18-21)28(30(36)34-24)27(19-8-11-22(37-2)12-9-19)29-32-25-6-4-5-7-26(25)33-29/h4-13,18,20,31,34,36H,3,14-17H2,1-2H3.
What are the key properties of 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol?
3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol has a molecular weight of 493.61 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzimidazol-2-ylidene-(4-methoxyphenyl)methyl]-5-[(1-ethylpiperidin-4-yl)amino]-1H-indol-2-ol is sourced from PubChem (CID 135488027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).