3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

C28H26N4O3 — CID 42794151

IUPAC3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)N(CCc1c[nH]c2ccccc12)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26N4O3/c33-28(12-11-27-30-23-7-3-4-8-24(23)31-27)32(17-19-9-10-25-26(15-19)35-18-34-25)14-13-20-16-29-22-6-2-1-5-21(20)22/h1-10,15-16,29H,11-14,17-18H2,(H,30,31)
InChIKeyXFCSWAWBFOBKBY-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.98
Rot. Bonds8

About 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide

3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide (PubChem CID 42794151) has the molecular formula C28H26N4O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
PubChem CID42794151
Molecular FormulaC28H26N4O3
Molecular Weight466.54 g/mol
Exact Mass466.20
IUPAC Name3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
SMILESO=C(CCc1nc2ccccc2[nH]1)N(CCc1c[nH]c2ccccc12)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C28H26N4O3/c33-28(12-11-27-30-23-7-3-4-8-24(23)31-27)32(17-19-9-10-25-26(15-19)35-18-34-25)14-13-20-16-29-22-6-2-1-5-21(20)22/h1-10,15-16,29H,11-14,17-18H2,(H,30,31)
InChIKeyXFCSWAWBFOBKBY-UHFFFAOYSA-N
XLogP4.98
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-benzyl-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 139216201
1-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-indol-3-yl)ethyl]-3-phenylurea
CID 42725646
N,N-bis(1,3-benzodioxol-5-ylmethyl)-2-(1H-indol-3-yl)ethanamine
CID 53494673
ethyl 2-[[3-(1H-benzimidazol-2-yl)propanoyl-(1,3-benzodioxol-5-ylmethyl)amino]methyl]cyclopropane-1-carboxylate
CID 42794153
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725647
N-(1,3-benzodioxol-5-ylmethyl)-3-bromo-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725456
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chlorophenyl)-N-(1H-indol-3-ylmethyl)acetamide
CID 132819642
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 3309491
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 18117801
N-(1,3-benzodioxol-5-ylmethyl)-N-(2-pyridin-2-ylethyl)butanamide
CID 42724828
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethylamino]propanamide
CID 109022588
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide (CID 42794151) is 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide is O=C(CCc1nc2ccccc2[nH]1)N(CCc1c[nH]c2ccccc12)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?
The InChIKey is XFCSWAWBFOBKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3/c33-28(12-11-27-30-23-7-3-4-8-24(23)31-27)32(17-19-9-10-25-26(15-19)35-18-34-25)14-13-20-16-29-22-6-2-1-5-21(20)22/h1-10,15-16,29H,11-14,17-18H2,(H,30,31).
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide?
3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide has a molecular weight of 466.54 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide is sourced from PubChem (CID 42794151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).