N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide

C56H60N4O8S2 — CID 175128934

IUPACN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3OC(C)C)c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3OC(C)C)c2)cc1
InChIInChI=1S/2C28H30N2O4S/c2*1-4-35(32,33)25-12-9-21(10-13-25)18-29-28(31)23-11-14-26-22(17-23)15-16-30(26)19-24-7-5-6-8-27(24)34-20(2)3/h2*5-17,20H,4,18-19H2,1-3H3,(H,29,31)
InChIKeyJHNAGIRVXUCPFR-UHFFFAOYSA-N
MW981.25 g/mol
LogP10.40
Rot. Bonds18

About N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide

N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide (PubChem CID 175128934) has the molecular formula C56H60N4O8S2 and a molecular weight of 981.25 g/mol. Its IUPAC name is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
PubChem CID175128934
Molecular FormulaC56H60N4O8S2
Molecular Weight981.25 g/mol
Exact Mass980.39
IUPAC NameN-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3OC(C)C)c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3OC(C)C)c2)cc1
InChIInChI=1S/2C28H30N2O4S/c2*1-4-35(32,33)25-12-9-21(10-13-25)18-29-28(31)23-11-14-26-22(17-23)15-16-30(26)19-24-7-5-6-8-27(24)34-20(2)3/h2*5-17,20H,4,18-19H2,1-3H3,(H,29,31)
InChIKeyJHNAGIRVXUCPFR-UHFFFAOYSA-N
XLogP10.40
TPSA154.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.25
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-methylphenyl)methyl]indole-5-carboxamide
CID 156703131
N-[(4-ethylsulfonylphenyl)methyl]-9-[(3-propan-2-yloxyphenyl)methyl]carbazole-3-carboxamide
CID 137399822
9-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-6-propan-2-yloxycarbazole-3-carboxamide
CID 137399851
2-[(2-bromophenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432844
1-propan-2-yl-N-[(4-sulfamoylphenyl)methyl]indole-5-carboxamide
CID 71703823
3-bromo-4-propan-2-yloxy-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 54783651
1-benzyl-N-methylsulfonylindole-5-carboxamide
CID 171343054
2-[(2-chloro-4-methylphenyl)methyl]-N-[(4-ethylsulfonylphenyl)methyl]-1-propan-2-ylindole-5-carboxamide
CID 130432750
N-[(4-ethylsulfonylphenyl)methyl]-4-[(2-methylpropylamino)methyl]benzamide
CID 174934667
3-methoxy-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-4-propan-2-yloxybenzamide
CID 55381469
1-ethyl-N-[(4-ethylsulfonylphenyl)methyl]-2-(morpholin-4-ylmethyl)indole-5-carboxamide
CID 130432920
4-(4-acetylpiperazin-1-yl)-3-nitro-N-[(2-propan-2-yloxyphenyl)methyl]benzamide
CID 55907456

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
The IUPAC name of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide (CID 175128934) is N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide.
What is the SMILES notation for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
The canonical SMILES for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3OC(C)C)c2)cc1.CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(ccn3Cc3ccccc3OC(C)C)c2)cc1.
What is the InChIKey of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
The InChIKey is JHNAGIRVXUCPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30N2O4S/c2*1-4-35(32,33)25-12-9-21(10-13-25)18-29-28(31)23-11-14-26-22(17-23)15-16-30(26)19-24-7-5-6-8-27(24)34-20(2)3/h2*5-17,20H,4,18-19H2,1-3H3,(H,29,31).
What are the key properties of N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide?
N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide has a molecular weight of 981.25 g/mol, XLogP of 10.40, 18 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylsulfonylphenyl)methyl]-1-[(2-propan-2-yloxyphenyl)methyl]indole-5-carboxamide is sourced from PubChem (CID 175128934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).