6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid

C31H23ClN2O2S — CID 142756815

IUPAC6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(CNCc3c4ccccc4c(Cl)c4ccccc34)ccc2c1Sc1ccccc1
InChIInChI=1S/C31H23ClN2O2S/c32-28-23-12-6-4-10-21(23)26(22-11-5-7-13-24(22)28)18-33-17-19-14-15-25-27(16-19)34-29(31(35)36)30(25)37-20-8-2-1-3-9-20/h1-16,33-34H,17-18H2,(H,35,36)
InChIKeyVSNAOCNBXTWWFG-UHFFFAOYSA-N
MW523.06 g/mol
LogP8.27
Rot. Bonds7

About 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid

6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid (PubChem CID 142756815) has the molecular formula C31H23ClN2O2S and a molecular weight of 523.06 g/mol. Its IUPAC name is 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
PubChem CID142756815
Molecular FormulaC31H23ClN2O2S
Molecular Weight523.06 g/mol
Exact Mass522.12
IUPAC Name6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid
SMILESO=C(O)c1[nH]c2cc(CNCc3c4ccccc4c(Cl)c4ccccc34)ccc2c1Sc1ccccc1
InChIInChI=1S/C31H23ClN2O2S/c32-28-23-12-6-4-10-21(23)26(22-11-5-7-13-24(22)28)18-33-17-19-14-15-25-27(16-19)34-29(31(35)36)30(25)37-20-8-2-1-3-9-20/h1-16,33-34H,17-18H2,(H,35,36)
InChIKeyVSNAOCNBXTWWFG-UHFFFAOYSA-N
XLogP8.27
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.06
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The IUPAC name of 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid (CID 142756815) is 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid.
What is the SMILES notation for 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The canonical SMILES for 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid is O=C(O)c1[nH]c2cc(CNCc3c4ccccc4c(Cl)c4ccccc34)ccc2c1Sc1ccccc1.
What is the InChIKey of 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
The InChIKey is VSNAOCNBXTWWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2O2S/c32-28-23-12-6-4-10-21(23)26(22-11-5-7-13-24(22)28)18-33-17-19-14-15-25-27(16-19)34-29(31(35)36)30(25)37-20-8-2-1-3-9-20/h1-16,33-34H,17-18H2,(H,35,36).
What are the key properties of 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid?
6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid has a molecular weight of 523.06 g/mol, XLogP of 8.27, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(10-chloroanthracen-9-yl)methylamino]methyl]-3-phenylsulfanyl-1H-indole-2-carboxylic acid is sourced from PubChem (CID 142756815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).