[4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite

C15H15Cl2F2N7O2S — CID 176710940

IUPAC[4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite
SMILESC/C(N)=C/N(N)c1c(Cl)ccc2c(S(=O)Nc3cnn(C(F)F)c3OCl)c[nH]c12
InChIInChI=1S/C15H15Cl2F2N7O2S/c1-7(20)6-25(21)13-9(16)3-2-8-11(5-22-12(8)13)29(27)24-10-4-23-26(15(18)19)14(10)28-17/h2-6,15,22,24H,20-21H2,1H3/b7-6-
InChIKeyKOWGDZZIPGQGFM-SREVYHEPSA-N
MW466.30 g/mol
LogP3.58
Rot. Bonds7

About [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite

[4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite (PubChem CID 176710940) has the molecular formula C15H15Cl2F2N7O2S and a molecular weight of 466.30 g/mol. Its IUPAC name is [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite.

Molecular Properties

Compound Name[4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite
PubChem CID176710940
Molecular FormulaC15H15Cl2F2N7O2S
Molecular Weight466.30 g/mol
Exact Mass465.04
IUPAC Name[4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite
SMILESC/C(N)=C/N(N)c1c(Cl)ccc2c(S(=O)Nc3cnn(C(F)F)c3OCl)c[nH]c12
InChIInChI=1S/C15H15Cl2F2N7O2S/c1-7(20)6-25(21)13-9(16)3-2-8-11(5-22-12(8)13)29(27)24-10-4-23-26(15(18)19)14(10)28-17/h2-6,15,22,24H,20-21H2,1H3/b7-6-
InChIKeyKOWGDZZIPGQGFM-SREVYHEPSA-N
XLogP3.58
TPSA127.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.30
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite?
The IUPAC name of [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite (CID 176710940) is [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite.
What is the SMILES notation for [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite?
The canonical SMILES for [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite is C/C(N)=C/N(N)c1c(Cl)ccc2c(S(=O)Nc3cnn(C(F)F)c3OCl)c[nH]c12.
What is the InChIKey of [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite?
The InChIKey is KOWGDZZIPGQGFM-SREVYHEPSA-N. The full InChI is InChI=1S/C15H15Cl2F2N7O2S/c1-7(20)6-25(21)13-9(16)3-2-8-11(5-22-12(8)13)29(27)24-10-4-23-26(15(18)19)14(10)28-17/h2-6,15,22,24H,20-21H2,1H3/b7-6-.
What are the key properties of [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite?
[4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite has a molecular weight of 466.30 g/mol, XLogP of 3.58, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[7-[amino-[(Z)-2-aminoprop-1-enyl]amino]-6-chloro-1H-indol-3-yl]sulfinylamino]-1-(difluoromethyl)pyrazol-5-yl] hypochlorite is sourced from PubChem (CID 176710940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).