2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid

C22H25N3O3S — CID 123520477

IUPAC2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid
SMILESCCCCC(=N/C(=N/C)SCC(=O)O)c1ccc(-c2ccc3c(ccn3C)c2)o1
InChIInChI=1S/C22H25N3O3S/c1-4-5-6-17(24-22(23-2)29-14-21(26)27)20-10-9-19(28-20)16-7-8-18-15(13-16)11-12-25(18)3/h7-13H,4-6,14H2,1-3H3,(H,26,27)/b23-22-,24-17?
InChIKeyKQBYQTYRFSJNQS-AMQXAWOUSA-N
MW411.53 g/mol
LogP5.22
Rot. Bonds7

About 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid

2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid (PubChem CID 123520477) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid
PubChem CID123520477
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Name2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid
SMILESCCCCC(=N/C(=N/C)SCC(=O)O)c1ccc(-c2ccc3c(ccn3C)c2)o1
InChIInChI=1S/C22H25N3O3S/c1-4-5-6-17(24-22(23-2)29-14-21(26)27)20-10-9-19(28-20)16-7-8-18-15(13-16)11-12-25(18)3/h7-13H,4-6,14H2,1-3H3,(H,26,27)/b23-22-,24-17?
InChIKeyKQBYQTYRFSJNQS-AMQXAWOUSA-N
XLogP5.22
TPSA80.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.53
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid with MolForge

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Related Compounds

Methyl 5-(furan-2-yl)-1-methylindole-3-carboxylate
CID 164611558
1-[(2E)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
CID 53323710
1-[(2Z)-2-hydroxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
CID 53324980
1-[2-Methoxyimino-3-(4-octylphenoxy)propyl]indole-5-carboxylic acid
CID 57401913
2-[[5-[5-[1-[(4-fluorophenyl)methyl]indol-5-yl]furan-2-yl]-2,3-dihydro-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 123150155
(e)-2-Cyano-3-(5-(9-ethyl-9h-carbazol-3-yl)furan-2-yl) acrylic acid
CID 168655149
3-[(2-Fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid
CID 117175293
3-[(3-Fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid
CID 117175303
3-[(4-Fluorophenoxy)methyl]-1-methylindole-5-carboxylic acid
CID 117175313
1-Ethyl-3-[(2-fluorophenoxy)methyl]indole-5-carboxylic acid
CID 117175775
1-Ethyl-3-[(3-fluorophenoxy)methyl]indole-5-carboxylic acid
CID 117175778
1-Ethyl-3-[(4-fluorophenoxy)methyl]indole-5-carboxylic acid
CID 117175781

Frequently Asked Questions

What is the IUPAC name of 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid?
The IUPAC name of 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid (CID 123520477) is 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid.
What is the SMILES notation for 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid?
The canonical SMILES for 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid is CCCCC(=N/C(=N/C)SCC(=O)O)c1ccc(-c2ccc3c(ccn3C)c2)o1.
What is the InChIKey of 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid?
The InChIKey is KQBYQTYRFSJNQS-AMQXAWOUSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-5-6-17(24-22(23-2)29-14-21(26)27)20-10-9-19(28-20)16-7-8-18-15(13-16)11-12-25(18)3/h7-13H,4-6,14H2,1-3H3,(H,26,27)/b23-22-,24-17?.
What are the key properties of 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid?
2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid has a molecular weight of 411.53 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N'-methyl-N-[1-[5-(1-methylindol-5-yl)furan-2-yl]pentylidene]carbamimidoyl]sulfanylacetic acid is sourced from PubChem (CID 123520477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).