7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide

C32H32N2O2S2 — CID 144593355

IUPAC7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1ccsc1-c1cccc2c(CCCOc3cc(C)c(C)c(C)c3)c(C(=O)NSc3ccccc3)[nH]c12
InChIInChI=1S/C32H32N2O2S2/c1-20-15-17-37-31(20)28-13-8-12-26-27(14-9-16-36-24-18-21(2)23(4)22(3)19-24)30(33-29(26)28)32(35)34-38-25-10-6-5-7-11-25/h5-8,10-13,15,17-19,33H,9,14,16H2,1-4H3,(H,34,35)
InChIKeyFHLKKGDCTYJYPJ-UHFFFAOYSA-N
MW540.75 g/mol
LogP8.58
Rot. Bonds9

About 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide

7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide (PubChem CID 144593355) has the molecular formula C32H32N2O2S2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
PubChem CID144593355
Molecular FormulaC32H32N2O2S2
Molecular Weight540.75 g/mol
Exact Mass540.19
IUPAC Name7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide
SMILESCc1ccsc1-c1cccc2c(CCCOc3cc(C)c(C)c(C)c3)c(C(=O)NSc3ccccc3)[nH]c12
InChIInChI=1S/C32H32N2O2S2/c1-20-15-17-37-31(20)28-13-8-12-26-27(14-9-16-36-24-18-21(2)23(4)22(3)19-24)30(33-29(26)28)32(35)34-38-25-10-6-5-7-11-25/h5-8,10-13,15,17-19,33H,9,14,16H2,1-4H3,(H,34,35)
InChIKeyFHLKKGDCTYJYPJ-UHFFFAOYSA-N
XLogP8.58
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The IUPAC name of 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide (CID 144593355) is 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide is Cc1ccsc1-c1cccc2c(CCCOc3cc(C)c(C)c(C)c3)c(C(=O)NSc3ccccc3)[nH]c12.
What is the InChIKey of 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
The InChIKey is FHLKKGDCTYJYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2S2/c1-20-15-17-37-31(20)28-13-8-12-26-27(14-9-16-36-24-18-21(2)23(4)22(3)19-24)30(33-29(26)28)32(35)34-38-25-10-6-5-7-11-25/h5-8,10-13,15,17-19,33H,9,14,16H2,1-4H3,(H,34,35).
What are the key properties of 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide?
7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide has a molecular weight of 540.75 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylthiophen-2-yl)-N-phenylsulfanyl-3-[3-(3,4,5-trimethylphenoxy)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 144593355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).