[(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite

C31H39FN4S — CID 145499346

IUPAC[(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite
SMILESC=C/C(SF)=C(C)/N=C(/C=C(\C)NCc1cccnc1)C(CCC)CCCCc1c[nH]c2ccccc12
InChIInChI=1S/C31H39FN4S/c1-5-12-26(14-7-8-15-27-22-35-29-17-10-9-16-28(27)29)30(36-24(4)31(6-2)37-32)19-23(3)34-21-25-13-11-18-33-20-25/h6,9-11,13,16-20,22,26,34-35H,2,5,7-8,12,14-15,21H2,1,3-4H3/b23-19+,31-24-,36-30-
InChIKeyPFOKWAWJQIHRPT-VPZQHHGMSA-N
MW518.75 g/mol
LogP8.86
Rot. Bonds15

About [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite

[(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite (PubChem CID 145499346) has the molecular formula C31H39FN4S and a molecular weight of 518.75 g/mol. Its IUPAC name is [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite.

Molecular Properties

Compound Name[(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite
PubChem CID145499346
Molecular FormulaC31H39FN4S
Molecular Weight518.75 g/mol
Exact Mass518.29
IUPAC Name[(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite
SMILESC=C/C(SF)=C(C)/N=C(/C=C(\C)NCc1cccnc1)C(CCC)CCCCc1c[nH]c2ccccc12
InChIInChI=1S/C31H39FN4S/c1-5-12-26(14-7-8-15-27-22-35-29-17-10-9-16-28(27)29)30(36-24(4)31(6-2)37-32)19-23(3)34-21-25-13-11-18-33-20-25/h6,9-11,13,16-20,22,26,34-35H,2,5,7-8,12,14-15,21H2,1,3-4H3/b23-19+,31-24-,36-30-
InChIKeyPFOKWAWJQIHRPT-VPZQHHGMSA-N
XLogP8.86
TPSA53.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite with MolForge

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Related Compounds

3-(1H-indol-3-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 4806902
3-(2-pyridin-3-ylethyl)-1H-indole
CID 19005702
10-(1H-indol-3-yl)-1-pyridin-3-yldecan-3-one
CID 158901576
3-ethylpyridine;[(3E)-4-methylhexa-1,3-dien-3-yl] thiohypofluorite;1-methyl-2-(6-methyl-4-methylidene-3-propylhept-5-enyl)benzene;prop-1-ene
CID 145499407
(2S)-2-amino-3-(1H-indol-3-yl)-N-(2-pyridin-3-ylethyl)propanamide
CID 22689997
N-[2-(1H-indol-3-yl)ethyl]-5-(pyridin-3-ylmethylamino)pyridine-2-carboxamide
CID 109191325
3-heptyl-1H-indole
CID 15360907
4-[2-(1H-indol-3-yl)ethyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108556
2-[2-(1H-indol-3-yl)ethylamino]-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 109171814
3-[4-(pyridin-3-ylmethylamino)butyl]-1H-indole-5-carbonitrile
CID 10470310
3-[4-(1H-indol-3-yl)butyl]-1H-indole
CID 57060044
2-N-[2-(1H-indol-3-yl)ethyl]-4-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109087316

Frequently Asked Questions

What is the IUPAC name of [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite?
The IUPAC name of [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite (CID 145499346) is [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite.
What is the SMILES notation for [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite?
The canonical SMILES for [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite is C=C/C(SF)=C(C)/N=C(/C=C(\C)NCc1cccnc1)C(CCC)CCCCc1c[nH]c2ccccc12.
What is the InChIKey of [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite?
The InChIKey is PFOKWAWJQIHRPT-VPZQHHGMSA-N. The full InChI is InChI=1S/C31H39FN4S/c1-5-12-26(14-7-8-15-27-22-35-29-17-10-9-16-28(27)29)30(36-24(4)31(6-2)37-32)19-23(3)34-21-25-13-11-18-33-20-25/h6,9-11,13,16-20,22,26,34-35H,2,5,7-8,12,14-15,21H2,1,3-4H3/b23-19+,31-24-,36-30-.
What are the key properties of [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite?
[(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite has a molecular weight of 518.75 g/mol, XLogP of 8.86, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-4-[[(E)-9-(1H-indol-3-yl)-5-propyl-2-(pyridin-3-ylmethylamino)non-2-en-4-ylidene]amino]penta-1,3-dien-3-yl] thiohypofluorite is sourced from PubChem (CID 145499346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).