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

C27H25ClFN3O4S — CID 134815044

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H25ClFN3O4S/c1-15-10-16(2)12-20(11-15)37(35,36)25-21-13-19(28)8-9-23(21)32-24(25)27(34)31-17(3)26(33)30-14-18-6-4-5-7-22(18)29/h4-13,17,32H,14H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyPOGMGPKPONYMLC-UHFFFAOYSA-N
MW542.03 g/mol
LogP4.84
Rot. Bonds7

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134815044) has the molecular formula C27H25ClFN3O4S and a molecular weight of 542.03 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
PubChem CID134815044
Molecular FormulaC27H25ClFN3O4S
Molecular Weight542.03 g/mol
Exact Mass541.12
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C27H25ClFN3O4S/c1-15-10-16(2)12-20(11-15)37(35,36)25-21-13-19(28)8-9-23(21)32-24(25)27(34)31-17(3)26(33)30-14-18-6-4-5-7-22(18)29/h4-13,17,32H,14H2,1-3H3,(H,30,33)(H,31,34)
InChIKeyPOGMGPKPONYMLC-UHFFFAOYSA-N
XLogP4.84
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 54.84
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-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 134815044) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NCc3ccccc3F)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is POGMGPKPONYMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O4S/c1-15-10-16(2)12-20(11-15)37(35,36)25-21-13-19(28)8-9-23(21)32-24(25)27(34)31-17(3)26(33)30-14-18-6-4-5-7-22(18)29/h4-13,17,32H,14H2,1-3H3,(H,30,33)(H,31,34).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 542.03 g/mol, XLogP of 4.84, 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-[1-[(2-fluorophenyl)methylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).