2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine

C18H23N5O2S — CID 57235537

IUPAC2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
SMILESCCc1cn(S(C)(=O)=O)c2c1C(=NN=C(N)N)CC(c1ccccc1)C2
InChIInChI=1S/C18H23N5O2S/c1-3-12-11-23(26(2,24)25)16-10-14(13-7-5-4-6-8-13)9-15(17(12)16)21-22-18(19)20/h4-8,11,14H,3,9-10H2,1-2H3,(H4,19,20,22)
InChIKeyOPDSVZOBYMJRMN-UHFFFAOYSA-N
MW373.48 g/mol
LogP1.57
Rot. Bonds4

About 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine

2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine (PubChem CID 57235537) has the molecular formula C18H23N5O2S and a molecular weight of 373.48 g/mol. Its IUPAC name is 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine.

Molecular Properties

Compound Name2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
PubChem CID57235537
Molecular FormulaC18H23N5O2S
Molecular Weight373.48 g/mol
Exact Mass373.16
IUPAC Name2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine
SMILESCCc1cn(S(C)(=O)=O)c2c1C(=NN=C(N)N)CC(c1ccccc1)C2
InChIInChI=1S/C18H23N5O2S/c1-3-12-11-23(26(2,24)25)16-10-14(13-7-5-4-6-8-13)9-15(17(12)16)21-22-18(19)20/h4-8,11,14H,3,9-10H2,1-2H3,(H4,19,20,22)
InChIKeyOPDSVZOBYMJRMN-UHFFFAOYSA-N
XLogP1.57
TPSA115.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine?
The IUPAC name of 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine (CID 57235537) is 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine.
What is the SMILES notation for 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine?
The canonical SMILES for 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine is CCc1cn(S(C)(=O)=O)c2c1C(=NN=C(N)N)CC(c1ccccc1)C2.
What is the InChIKey of 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine?
The InChIKey is OPDSVZOBYMJRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2S/c1-3-12-11-23(26(2,24)25)16-10-14(13-7-5-4-6-8-13)9-15(17(12)16)21-22-18(19)20/h4-8,11,14H,3,9-10H2,1-2H3,(H4,19,20,22).
What are the key properties of 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine?
2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine has a molecular weight of 373.48 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-1-methylsulfonyl-6-phenyl-6,7-dihydro-5H-indol-4-ylidene)amino]guanidine is sourced from PubChem (CID 57235537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).