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

C22H23ClN4O5S — CID 3010616

IUPACN-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H23ClN4O5S/c1-11-6-12(2)8-15(7-11)33(31,32)20-16-9-14(23)4-5-17(16)27-19(20)22(30)25-10-18(28)26-13(3)21(24)29/h4-9,13,27H,10H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)
InChIKeyVVNIIISCYLXDSE-UHFFFAOYSA-N
MW490.97 g/mol
LogP1.99
Rot. Bonds7

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

N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (PubChem CID 3010616) has the molecular formula C22H23ClN4O5S and a molecular weight of 490.97 g/mol. Its IUPAC name is N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
PubChem CID3010616
Molecular FormulaC22H23ClN4O5S
Molecular Weight490.97 g/mol
Exact Mass490.11
IUPAC NameN-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
SMILESCc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIInChI=1S/C22H23ClN4O5S/c1-11-6-12(2)8-15(7-11)33(31,32)20-16-9-14(23)4-5-17(16)27-19(20)22(30)25-10-18(28)26-13(3)21(24)29/h4-9,13,27H,10H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28)
InChIKeyVVNIIISCYLXDSE-UHFFFAOYSA-N
XLogP1.99
TPSA151.22 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-[[5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carbonyl]amino]acetyl]amino]acetate
CID 11318113
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-hydroxyethyl)-1H-indole-2-carboxamide
CID 3013828
N-(1-amino-1-oxopropan-2-yl)-5-bromo-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 44592291
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-ethylsulfonyl-1H-indole-2-carboxamide
CID 155519742
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 90676827
N-(4-amino-3-methyl-4-oxobutan-2-yl)-5-chloro-3-(3-methylphenyl)sulfonyl-1H-indole-2-carboxamide;ethane
CID 142861988
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[1-(3-hydroxyphenyl)ethyl]-1H-indole-2-carboxamide
CID 162645271
5-chloro-N-[2-(cyclopropylsulfonylamino)ethyl]-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 166068006
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-(2-phenoxyethyl)-1H-indole-2-carboxamide
CID 51353994
N-(benzenesulfonyl)-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide
CID 155565781
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]-1H-indole-2-carboxamide
CID 162672746
5-chloro-3-(3,5-dimethylphenyl)sulfonyl-N-[4-[(4-fluorophenyl)sulfonylamino]butyl]-1H-indole-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide (CID 3010616) is N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)cc23)c1.
What is the InChIKey of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
The InChIKey is VVNIIISCYLXDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5S/c1-11-6-12(2)8-15(7-11)33(31,32)20-16-9-14(23)4-5-17(16)27-19(20)22(30)25-10-18(28)26-13(3)21(24)29/h4-9,13,27H,10H2,1-3H3,(H2,24,29)(H,25,30)(H,26,28).
What are the key properties of N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide?
N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide has a molecular weight of 490.97 g/mol, XLogP of 1.99, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-amino-1-oxopropan-2-yl)amino]-2-oxoethyl]-5-chloro-3-(3,5-dimethylphenyl)sulfonyl-1H-indole-2-carboxamide is sourced from PubChem (CID 3010616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).