N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

C26H26N2O3S — CID 55451169

IUPACN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCC(c2cccs2)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H26N2O3S/c1-4-8-17-13-18(14-23(30-2)25(17)31-3)26(29)28-16-21(24-11-7-12-32-24)20-15-27-22-10-6-5-9-19(20)22/h4-7,9-15,21,27H,1,8,16H2,2-3H3,(H,28,29)
InChIKeyXQNGFZIFFBUHHI-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.54
Rot. Bonds9

About N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide

N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (PubChem CID 55451169) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
PubChem CID55451169
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)NCC(c2cccs2)c2c[nH]c3ccccc23)cc(OC)c1OC
InChIInChI=1S/C26H26N2O3S/c1-4-8-17-13-18(14-23(30-2)25(17)31-3)26(29)28-16-21(24-11-7-12-32-24)20-15-27-22-10-6-5-9-19(20)22/h4-7,9-15,21,27H,1,8,16H2,2-3H3,(H,28,29)
InChIKeyXQNGFZIFFBUHHI-UHFFFAOYSA-N
XLogP5.54
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
2-chloro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]pyridine-4-carboxamide
CID 55442013
3-(dimethylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 4858646
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-6-methoxy-1H-indole-2-carboxamide
CID 55556675
3,4-dimethoxy-N-(2-methylpropyl)-5-prop-2-enylbenzamide
CID 18106056
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 55366766
N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-methylpyrimidine-4-carboxamide
CID 97191740
2-ethoxy-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]pyridine-3-carboxamide
CID 9119210
2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-[2-(4-methoxyphenoxy)ethyl]urea
CID 55501917
1-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3-(2-methoxyethyl)thiourea
CID 55353457

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide (CID 55451169) is N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)NCC(c2cccs2)c2c[nH]c3ccccc23)cc(OC)c1OC.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
The InChIKey is XQNGFZIFFBUHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-4-8-17-13-18(14-23(30-2)25(17)31-3)26(29)28-16-21(24-11-7-12-32-24)20-15-27-22-10-6-5-9-19(20)22/h4-7,9-15,21,27H,1,8,16H2,2-3H3,(H,28,29).
What are the key properties of N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide?
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide has a molecular weight of 446.57 g/mol, XLogP of 5.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-3,4-dimethoxy-5-prop-2-enylbenzamide is sourced from PubChem (CID 55451169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).