2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide

C28H24N4O3 — CID 3377013

IUPAC2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
SMILESCCc1cccc2c(C=C(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4[nH]3)c[nH]c12
InChIInChI=1S/C28H24N4O3/c1-2-18-6-5-7-20-19(15-29-26(18)20)13-21(27-31-22-8-3-4-9-23(22)32-27)28(33)30-14-17-10-11-24-25(12-17)35-16-34-24/h3-13,15,29H,2,14,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyZAHBBVYUHDFEHG-UHFFFAOYSA-N
MW464.53 g/mol
LogP5.19
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide

2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide (PubChem CID 3377013) has the molecular formula C28H24N4O3 and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
PubChem CID3377013
Molecular FormulaC28H24N4O3
Molecular Weight464.53 g/mol
Exact Mass464.18
IUPAC Name2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide
SMILESCCc1cccc2c(C=C(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4[nH]3)c[nH]c12
InChIInChI=1S/C28H24N4O3/c1-2-18-6-5-7-20-19(15-29-26(18)20)13-21(27-31-22-8-3-4-9-23(22)32-27)28(33)30-14-17-10-11-24-25(12-17)35-16-34-24/h3-13,15,29H,2,14,16H2,1H3,(H,30,33)(H,31,32)
InChIKeyZAHBBVYUHDFEHG-UHFFFAOYSA-N
XLogP5.19
TPSA92.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.53
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)prop-2-enamide
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2-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]sulfanyl-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 25347930
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CID 38202881
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1H-indole-2-carboxamide
CID 110851797
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(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(furan-2-yl)-2-phenylprop-2-enamide
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CID 110436193
(2S)-2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-3-(1H-indol-3-yl)propanamide
CID 990959
3-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 42794151
N-(1,3-benzodioxol-5-ylmethyl)-4-methyl-2-oxo-1H-quinoline-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide (CID 3377013) is 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide is CCc1cccc2c(C=C(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4[nH]3)c[nH]c12.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
The InChIKey is ZAHBBVYUHDFEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3/c1-2-18-6-5-7-20-19(15-29-26(18)20)13-21(27-31-22-8-3-4-9-23(22)32-27)28(33)30-14-17-10-11-24-25(12-17)35-16-34-24/h3-13,15,29H,2,14,16H2,1H3,(H,30,33)(H,31,32).
What are the key properties of 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide?
2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide has a molecular weight of 464.53 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-N-(1,3-benzodioxol-5-ylmethyl)-3-(7-ethyl-1H-indol-3-yl)prop-2-enamide is sourced from PubChem (CID 3377013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).