N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide

C22H18N4O2S — CID 70004445

IUPACN-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESO=C1Nc2sc(C(=O)NCCc3c[nH]c4ccccc34)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C22H18N4O2S/c27-20-16(10-14-4-3-8-23-14)17-11-19(29-22(17)26-20)21(28)24-9-7-13-12-25-18-6-2-1-5-15(13)18/h1-6,8,10-12,23,25H,7,9H2,(H,24,28)(H,26,27)
InChIKeyBHCAACXYBYDFIC-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.02
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide

N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (PubChem CID 70004445) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
PubChem CID70004445
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
SMILESO=C1Nc2sc(C(=O)NCCc3c[nH]c4ccccc34)cc2C1=Cc1ccc[nH]1
InChIInChI=1S/C22H18N4O2S/c27-20-16(10-14-4-3-8-23-14)17-11-19(29-22(17)26-20)21(28)24-9-7-13-12-25-18-6-2-1-5-15(13)18/h1-6,8,10-12,23,25H,7,9H2,(H,24,28)(H,26,27)
InChIKeyBHCAACXYBYDFIC-UHFFFAOYSA-N
XLogP4.02
TPSA89.78 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 22976072
5-oxo-N-(pyridin-2-ylmethyl)-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide
CID 74013405
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 51210971
4-amino-N-[2-(1H-indol-3-yl)ethyl]-5-methylthiophene-2-carboxamide
CID 61117378
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 110853376
N-[2-(1H-indol-3-yl)ethyl]thiophene-2-carboxamide;oxalic acid
CID 17365887
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 9120119
N-[2-(1H-indol-3-yl)ethyl]-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766157
1-[2-(2,4-dichlorophenyl)ethyl]-3-[2-(1H-indol-3-yl)ethyl]urea
CID 108989626
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 110695717

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide (CID 70004445) is N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is O=C1Nc2sc(C(=O)NCCc3c[nH]c4ccccc34)cc2C1=Cc1ccc[nH]1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
The InChIKey is BHCAACXYBYDFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c27-20-16(10-14-4-3-8-23-14)17-11-19(29-22(17)26-20)21(28)24-9-7-13-12-25-18-6-2-1-5-15(13)18/h1-6,8,10-12,23,25H,7,9H2,(H,24,28)(H,26,27).
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide?
N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide has a molecular weight of 402.48 g/mol, XLogP of 4.02, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-5-oxo-4-(1H-pyrrol-2-ylmethylidene)-6H-thieno[2,3-b]pyrrole-2-carboxamide is sourced from PubChem (CID 70004445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).