5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide

C26H23ClFN3O4S — CID 134815042

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C26H23ClFN3O4S/c1-15-9-16(2)11-19(10-15)36(34,35)25-20-12-18(27)7-8-22(20)31-24(25)26(33)30-14-23(32)29-13-17-5-3-4-6-21(17)28/h3-12,31H,13-14H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyMMXSRCUWHKMIOA-UHFFFAOYSA-N
MW528.01 g/mol
LogP4.46
Rot. Bonds7

About 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide (PubChem CID 134815042) has the molecular formula C26H23ClFN3O4S and a molecular weight of 528.01 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
PubChem CID134815042
Molecular FormulaC26H23ClFN3O4S
Molecular Weight528.01 g/mol
Exact Mass527.11
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C26H23ClFN3O4S/c1-15-9-16(2)11-19(10-15)36(34,35)25-20-12-18(27)7-8-22(20)31-24(25)26(33)30-14-23(32)29-13-17-5-3-4-6-21(17)28/h3-12,31H,13-14H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyMMXSRCUWHKMIOA-UHFFFAOYSA-N
XLogP4.46
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.01
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide (CID 134815042) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
The InChIKey is MMXSRCUWHKMIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O4S/c1-15-9-16(2)11-19(10-15)36(34,35)25-20-12-18(27)7-8-22(20)31-24(25)26(33)30-14-23(32)29-13-17-5-3-4-6-21(17)28/h3-12,31H,13-14H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide has a molecular weight of 528.01 g/mol, XLogP of 4.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).