(3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one

C17H17N3OS — CID 143004580

IUPAC(3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one
SMILESCNSc1ccc2c(c1)/C(=C1\CCc3cc(C)[nH]c31)C(=O)N2
InChIInChI=1S/C17H17N3OS/c1-9-7-10-3-5-12(16(10)19-9)15-13-8-11(22-18-2)4-6-14(13)20-17(15)21/h4,6-8,18-19H,3,5H2,1-2H3,(H,20,21)/b15-12-
InChIKeyZNBSDGUCIAPLQD-QINSGFPZSA-N
MW311.41 g/mol
LogP3.36
Rot. Bonds2

About (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one

(3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one (PubChem CID 143004580) has the molecular formula C17H17N3OS and a molecular weight of 311.41 g/mol. Its IUPAC name is (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one
PubChem CID143004580
Molecular FormulaC17H17N3OS
Molecular Weight311.41 g/mol
Exact Mass311.11
IUPAC Name(3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one
SMILESCNSc1ccc2c(c1)/C(=C1\CCc3cc(C)[nH]c31)C(=O)N2
InChIInChI=1S/C17H17N3OS/c1-9-7-10-3-5-12(16(10)19-9)15-13-8-11(22-18-2)4-6-14(13)20-17(15)21/h4,6-8,18-19H,3,5H2,1-2H3,(H,20,21)/b15-12-
InChIKeyZNBSDGUCIAPLQD-QINSGFPZSA-N
XLogP3.36
TPSA56.92 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 5329098
CID 5329098
CID 123015
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CID 5312137
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CID 5329154
CID 5329154
CID 5329156
CID 5329156
CID 23647616
CID 23647616
CID 11461275
CID 11461275
CID 21051556
CID 21051556
CID 5309
CID 5309
CID 5800609
CID 5800609
CID 10275163
CID 10275163
CID 10635478
CID 10635478

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one?
The IUPAC name of (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one (CID 143004580) is (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one is CNSc1ccc2c(c1)/C(=C1\CCc3cc(C)[nH]c31)C(=O)N2.
What is the InChIKey of (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one?
The InChIKey is ZNBSDGUCIAPLQD-QINSGFPZSA-N. The full InChI is InChI=1S/C17H17N3OS/c1-9-7-10-3-5-12(16(10)19-9)15-13-8-11(22-18-2)4-6-14(13)20-17(15)21/h4,6-8,18-19H,3,5H2,1-2H3,(H,20,21)/b15-12-.
What are the key properties of (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one?
(3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one has a molecular weight of 311.41 g/mol, XLogP of 3.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(methylaminosulfanyl)-3-(2-methyl-4,5-dihydro-1H-cyclopenta[b]pyrrol-6-ylidene)-1H-indol-2-one is sourced from PubChem (CID 143004580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).