N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide

C25H25N3O2S — CID 55366766

IUPACN-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H25N3O2S/c29-24(13-6-14-26-25(30)18-8-2-1-3-9-18)28-17-21(23-12-7-15-31-23)20-16-27-22-11-5-4-10-19(20)22/h1-5,7-12,15-16,21,27H,6,13-14,17H2,(H,26,30)(H,28,29)
InChIKeyGUJQDDWGSRJBGL-UHFFFAOYSA-N
MW431.56 g/mol
LogP4.69
Rot. Bonds9

About N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide

N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide (PubChem CID 55366766) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound NameN-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
PubChem CID55366766
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC NameN-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
SMILESO=C(CCCNC(=O)c1ccccc1)NCC(c1cccs1)c1c[nH]c2ccccc12
InChIInChI=1S/C25H25N3O2S/c29-24(13-6-14-26-25(30)18-8-2-1-3-9-18)28-17-21(23-12-7-15-31-23)20-16-27-22-11-5-4-10-19(20)22/h1-5,7-12,15-16,21,27H,6,13-14,17H2,(H,26,30)(H,28,29)
InChIKeyGUJQDDWGSRJBGL-UHFFFAOYSA-N
XLogP4.69
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-N-[(2R)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 27770907
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]acetamide
CID 42904642
3-(furan-2-yl)-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]propanamide
CID 51968356
2,6-difluoro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 42904645
3-(dimethylamino)-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzamide
CID 4858646
N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-oxo-5-thiophen-2-ylpentanamide
CID 24666522
2-chloro-N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]pyridine-4-carboxamide
CID 55442013
1-butyl-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]thiourea
CID 42997038
N-[4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide
CID 51181102
N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 26729750
1-(2-fluorophenyl)-3-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]urea
CID 24588097
N-[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]-2-(4-methylphenyl)sulfanylacetamide
CID 55329076

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide?
The IUPAC name of N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide (CID 55366766) is N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide.
What is the SMILES notation for N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide?
The canonical SMILES for N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide is O=C(CCCNC(=O)c1ccccc1)NCC(c1cccs1)c1c[nH]c2ccccc12.
What is the InChIKey of N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide?
The InChIKey is GUJQDDWGSRJBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2S/c29-24(13-6-14-26-25(30)18-8-2-1-3-9-18)28-17-21(23-12-7-15-31-23)20-16-27-22-11-5-4-10-19(20)22/h1-5,7-12,15-16,21,27H,6,13-14,17H2,(H,26,30)(H,28,29).
What are the key properties of N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide?
N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide has a molecular weight of 431.56 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 55366766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).