3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide

C27H25N5O2S — CID 158507304

IUPAC3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)C(NC(=O)c1ccc(NCCn3cccc3)cc1)=NC2
InChIInChI=1S/C27H25N5O2S/c33-26(30-18-23-4-3-15-35-23)20-5-6-21-17-29-25(24(21)16-20)31-27(34)19-7-9-22(10-8-19)28-11-14-32-12-1-2-13-32/h1-10,12-13,15-16,28H,11,14,17-18H2,(H,30,33)(H,29,31,34)
InChIKeyHKPQLPDNMYBUPM-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.28
Rot. Bonds8

About 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide

3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide (PubChem CID 158507304) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
PubChem CID158507304
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
SMILESO=C(NCc1cccs1)c1ccc2c(c1)C(NC(=O)c1ccc(NCCn3cccc3)cc1)=NC2
InChIInChI=1S/C27H25N5O2S/c33-26(30-18-23-4-3-15-35-23)20-5-6-21-17-29-25(24(21)16-20)31-27(34)19-7-9-22(10-8-19)28-11-14-32-12-1-2-13-32/h1-10,12-13,15-16,28H,11,14,17-18H2,(H,30,33)(H,29,31,34)
InChIKeyHKPQLPDNMYBUPM-UHFFFAOYSA-N
XLogP4.28
TPSA87.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide with MolForge

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Related Compounds

3-[(3-morpholin-4-ylbenzoyl)amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 152823581
3-(benzenesulfonamido)-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide
CID 147308828
4-fluoro-N-[6-(3-thiophen-2-ylpropyl)-3H-isoindol-1-yl]benzamide;hydrochloride
CID 160830755
4-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-3-thiophen-2-ylbutanoyl)-3H-isoindol-1-yl]benzamide
CID 159704032
4-formamido-N-(thiophen-2-ylmethyl)benzamide
CID 168653022
3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
CID 67362450
3-amino-4-bromo-N-(thiophen-2-ylmethyl)benzamide
CID 61093192
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
2-methyl-N-(thiophen-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 44782557
1,1'-dimethyl-N-(thiophen-2-ylmethyl)spiro[2H-indole-3,3'-piperidine]-5-carboxamide
CID 134806768
4-(propylamino)-N-(2-thiophen-2-ylethyl)benzamide
CID 62165167
2,3-diethyl-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 22588071

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
The IUPAC name of 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide (CID 158507304) is 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide.
What is the SMILES notation for 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
The canonical SMILES for 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide is O=C(NCc1cccs1)c1ccc2c(c1)C(NC(=O)c1ccc(NCCn3cccc3)cc1)=NC2.
What is the InChIKey of 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
The InChIKey is HKPQLPDNMYBUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c33-26(30-18-23-4-3-15-35-23)20-5-6-21-17-29-25(24(21)16-20)31-27(34)19-7-9-22(10-8-19)28-11-14-32-12-1-2-13-32/h1-10,12-13,15-16,28H,11,14,17-18H2,(H,30,33)(H,29,31,34).
What are the key properties of 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide?
3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide has a molecular weight of 483.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-pyrrol-1-ylethylamino)benzoyl]amino]-N-(thiophen-2-ylmethyl)-1H-isoindole-5-carboxamide is sourced from PubChem (CID 158507304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).