N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine

C31H28F3N5O2S — CID 163299222

IUPACN-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
SMILESO=[N+]([O-])c1ccccc1SNCCCN(Cc1cccnc1)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C31H28F3N5O2S/c32-31(33,34)25-9-5-10-26(18-25)38-22-24(27-11-1-2-12-28(27)38)21-37(20-23-8-6-15-35-19-23)17-7-16-36-42-30-14-4-3-13-29(30)39(40)41/h1-6,8-15,18-19,22,36H,7,16-17,20-21H2
InChIKeyOMQBFHNFBIANHU-UHFFFAOYSA-N
MW591.66 g/mol
LogP7.64
Rot. Bonds12

About N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine

N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine (PubChem CID 163299222) has the molecular formula C31H28F3N5O2S and a molecular weight of 591.66 g/mol. Its IUPAC name is N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
PubChem CID163299222
Molecular FormulaC31H28F3N5O2S
Molecular Weight591.66 g/mol
Exact Mass591.19
IUPAC NameN-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine
SMILESO=[N+]([O-])c1ccccc1SNCCCN(Cc1cccnc1)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12
InChIInChI=1S/C31H28F3N5O2S/c32-31(33,34)25-9-5-10-26(18-25)38-22-24(27-11-1-2-12-28(27)38)21-37(20-23-8-6-15-35-19-23)17-7-16-36-42-30-14-4-3-13-29(30)39(40)41/h1-6,8-15,18-19,22,36H,7,16-17,20-21H2
InChIKeyOMQBFHNFBIANHU-UHFFFAOYSA-N
XLogP7.64
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.66
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
The IUPAC name of N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine (CID 163299222) is N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine is O=[N+]([O-])c1ccccc1SNCCCN(Cc1cccnc1)Cc1cn(-c2cccc(C(F)(F)F)c2)c2ccccc12.
What is the InChIKey of N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
The InChIKey is OMQBFHNFBIANHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N5O2S/c32-31(33,34)25-9-5-10-26(18-25)38-22-24(27-11-1-2-12-28(27)38)21-37(20-23-8-6-15-35-19-23)17-7-16-36-42-30-14-4-3-13-29(30)39(40)41/h1-6,8-15,18-19,22,36H,7,16-17,20-21H2.
What are the key properties of N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine?
N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine has a molecular weight of 591.66 g/mol, XLogP of 7.64, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-nitrophenyl)sulfanyl-N'-(pyridin-3-ylmethyl)-N'-[[1-[3-(trifluoromethyl)phenyl]indol-3-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 163299222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).