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

C28H27ClFN3O4S — CID 134815424

IUPAC5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NC(C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C28H27ClFN3O4S/c1-15-11-16(2)13-20(12-15)38(36,37)26-22-14-19(29)9-10-24(22)33-25(26)28(35)32-18(4)27(34)31-17(3)21-7-5-6-8-23(21)30/h5-14,17-18,33H,1-4H3,(H,31,34)(H,32,35)
InChIKeyKHRWSMWECMKDSZ-UHFFFAOYSA-N
MW556.06 g/mol
LogP5.41
Rot. Bonds7

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

5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 134815424) has the molecular formula C28H27ClFN3O4S and a molecular weight of 556.06 g/mol. Its IUPAC name is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
PubChem CID134815424
Molecular FormulaC28H27ClFN3O4S
Molecular Weight556.06 g/mol
Exact Mass555.14
IUPAC Name5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NC(C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C28H27ClFN3O4S/c1-15-11-16(2)13-20(12-15)38(36,37)26-22-14-19(29)9-10-24(22)33-25(26)28(35)32-18(4)27(34)31-17(3)21-7-5-6-8-23(21)30/h5-14,17-18,33H,1-4H3,(H,31,34)(H,32,35)
InChIKeyKHRWSMWECMKDSZ-UHFFFAOYSA-N
XLogP5.41
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.06
LogP ≤ 55.41
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-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide (CID 134815424) is 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(=O)NC(C)c3ccccc3F)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is KHRWSMWECMKDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4S/c1-15-11-16(2)13-20(12-15)38(36,37)26-22-14-19(29)9-10-24(22)33-25(26)28(35)32-18(4)27(34)31-17(3)21-7-5-6-8-23(21)30/h5-14,17-18,33H,1-4H3,(H,31,34)(H,32,35).
What are the key properties of 5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide?
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 556.06 g/mol, XLogP of 5.41, 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-[1-(2-fluorophenyl)ethylamino]-1-oxopropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 134815424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).