2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine

C16H17N6OPS — CID 71530357

IUPAC2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine
SMILESN/C(=N\CCc1c[nH]c2ccccc12)NP1(=S)Nc2ncccc2O1
InChIInChI=1S/C16H17N6OPS/c17-16(22-24(25)21-15-14(23-24)6-3-8-18-15)19-9-7-11-10-20-13-5-2-1-4-12(11)13/h1-6,8,10,20H,7,9H2,(H4,17,18,19,21,22,25)
InChIKeyDWPJDRMKISQLQG-UHFFFAOYSA-N
MW372.39 g/mol
LogP2.74
Rot. Bonds4

About 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine

2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine (PubChem CID 71530357) has the molecular formula C16H17N6OPS and a molecular weight of 372.39 g/mol. Its IUPAC name is 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine.

Molecular Properties

Compound Name2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine
PubChem CID71530357
Molecular FormulaC16H17N6OPS
Molecular Weight372.39 g/mol
Exact Mass372.09
IUPAC Name2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine
SMILESN/C(=N\CCc1c[nH]c2ccccc12)NP1(=S)Nc2ncccc2O1
InChIInChI=1S/C16H17N6OPS/c17-16(22-24(25)21-15-14(23-24)6-3-8-18-15)19-9-7-11-10-20-13-5-2-1-4-12(11)13/h1-6,8,10,20H,7,9H2,(H4,17,18,19,21,22,25)
InChIKeyDWPJDRMKISQLQG-UHFFFAOYSA-N
XLogP2.74
TPSA100.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1H-indol-3-yl)ethyl]-1-(3-nitro-2-pyridinyl)guanidine
CID 100574593
1-(diaminomethylidene)-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 134604131
2-[2-(1H-indol-3-yl)ethyl]-1-(2-methoxyphenyl)guanidine
CID 111024581
1-(4,6-dimethylpyrimidin-2-yl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 2947810
1-(4-ethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024620
4-chloro-N-[N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]benzamide
CID 2950550
1-(3,4-dimethylphenyl)-2-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111024605
1-butyl-2-[3-(1H-indol-3-yl)propyl]guanidine
CID 111806494
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(1H-indol-3-yl)ethyl]guanidine;hydroiodide
CID 111024611
2-[3-(1H-indol-3-yl)propyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111806432
1-butan-2-yl-2-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]guanidine
CID 122081856

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine?
The IUPAC name of 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine (CID 71530357) is 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine.
What is the SMILES notation for 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine?
The canonical SMILES for 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine is N/C(=N\CCc1c[nH]c2ccccc12)NP1(=S)Nc2ncccc2O1.
What is the InChIKey of 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine?
The InChIKey is DWPJDRMKISQLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N6OPS/c17-16(22-24(25)21-15-14(23-24)6-3-8-18-15)19-9-7-11-10-20-13-5-2-1-4-12(11)13/h1-6,8,10,20H,7,9H2,(H4,17,18,19,21,22,25).
What are the key properties of 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine?
2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine has a molecular weight of 372.39 g/mol, XLogP of 2.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-indol-3-yl)ethyl]-1-(2-sulfanylidene-3H-[1,3,2]oxazaphospholo[4,5-b]pyridin-2-yl)guanidine is sourced from PubChem (CID 71530357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).