4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline

C29H29Cl2N5 — CID 44533499

IUPAC4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline
SMILESCN(CCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C29H29Cl2N5/c1-35(14-15-36-12-10-19(11-13-36)23-18-32-26-5-3-2-4-22(23)26)21-8-6-20(7-9-21)29-33-27-16-24(30)25(31)17-28(27)34-29/h2-9,16-19,32H,10-15H2,1H3,(H,33,34)
InChIKeyXTYRTCRYHKIEPI-UHFFFAOYSA-N
MW518.49 g/mol
LogP7.33
Rot. Bonds6

About 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline

4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline (PubChem CID 44533499) has the molecular formula C29H29Cl2N5 and a molecular weight of 518.49 g/mol. Its IUPAC name is 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline.

Molecular Properties

Compound Name4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline
PubChem CID44533499
Molecular FormulaC29H29Cl2N5
Molecular Weight518.49 g/mol
Exact Mass517.18
IUPAC Name4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline
SMILESCN(CCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1
InChIInChI=1S/C29H29Cl2N5/c1-35(14-15-36-12-10-19(11-13-36)23-18-32-26-5-3-2-4-22(23)26)21-8-6-20(7-9-21)29-33-27-16-24(30)25(31)17-28(27)34-29/h2-9,16-19,32H,10-15H2,1H3,(H,33,34)
InChIKeyXTYRTCRYHKIEPI-UHFFFAOYSA-N
XLogP7.33
TPSA50.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.49
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline?
The IUPAC name of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline (CID 44533499) is 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline.
What is the SMILES notation for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline?
The canonical SMILES for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline is CN(CCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1.
What is the InChIKey of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline?
The InChIKey is XTYRTCRYHKIEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5/c1-35(14-15-36-12-10-19(11-13-36)23-18-32-26-5-3-2-4-22(23)26)21-8-6-20(7-9-21)29-33-27-16-24(30)25(31)17-28(27)34-29/h2-9,16-19,32H,10-15H2,1H3,(H,33,34).
What are the key properties of 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline?
4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline has a molecular weight of 518.49 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1H-benzimidazol-2-yl)-N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]-N-methylaniline is sourced from PubChem (CID 44533499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).