(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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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).