N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride

C29H32ClN5O — CID 90665415

IUPACN-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2c[nH]c3ccccc23)cc1.Cl
InChIInChI=1S/C29H31N5O.ClH/c1-2-3-4-7-20-10-12-21(13-11-20)28(35)32-23-14-15-27-26(18-23)33-29(30)34(27)17-16-22-19-31-25-9-6-5-8-24(22)25;/h5-6,8-15,18-19,31H,2-4,7,16-17H2,1H3,(H2,30,33)(H,32,35);1H
InChIKeyBNWWHIVFFWTZOC-UHFFFAOYSA-N
MW502.06 g/mol
LogP6.75
Rot. Bonds9

About N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride

N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride (PubChem CID 90665415) has the molecular formula C29H32ClN5O and a molecular weight of 502.06 g/mol. Its IUPAC name is N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride
PubChem CID90665415
Molecular FormulaC29H32ClN5O
Molecular Weight502.06 g/mol
Exact Mass501.23
IUPAC NameN-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride
SMILESCCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2c[nH]c3ccccc23)cc1.Cl
InChIInChI=1S/C29H31N5O.ClH/c1-2-3-4-7-20-10-12-21(13-11-20)28(35)32-23-14-15-27-26(18-23)33-29(30)34(27)17-16-22-19-31-25-9-6-5-8-24(22)25;/h5-6,8-15,18-19,31H,2-4,7,16-17H2,1H3,(H2,30,33)(H,32,35);1H
InChIKeyBNWWHIVFFWTZOC-UHFFFAOYSA-N
XLogP6.75
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.06
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
The IUPAC name of N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride (CID 90665415) is N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
The canonical SMILES for N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride is CCCCCc1ccc(C(=O)Nc2ccc3c(c2)nc(N)n3CCc2c[nH]c3ccccc23)cc1.Cl.
What is the InChIKey of N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
The InChIKey is BNWWHIVFFWTZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O.ClH/c1-2-3-4-7-20-10-12-21(13-11-20)28(35)32-23-14-15-27-26(18-23)33-29(30)34(27)17-16-22-19-31-25-9-6-5-8-24(22)25;/h5-6,8-15,18-19,31H,2-4,7,16-17H2,1H3,(H2,30,33)(H,32,35);1H.
What are the key properties of N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride?
N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride has a molecular weight of 502.06 g/mol, XLogP of 6.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-1-[2-(1H-indol-3-yl)ethyl]benzimidazol-5-yl]-4-pentylbenzamide;hydrochloride is sourced from PubChem (CID 90665415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).