(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

C19H20Cl2N2O3S — CID 27784766

IUPAC(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O3S/c1-11-8-15-9-14(5-7-18(15)23(11)27(3,25)26)19(24)22-12(2)13-4-6-16(20)17(21)10-13/h4-7,9-12H,8H2,1-3H3,(H,22,24)/t11-,12-/m0/s1
InChIKeyRLKVUHPWQWMXTM-RYUDHWBXSA-N
MW427.35 g/mol
LogP4.20
Rot. Bonds4

About (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide

(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (PubChem CID 27784766) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
PubChem CID27784766
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC Name(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
SMILESC[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H20Cl2N2O3S/c1-11-8-15-9-14(5-7-18(15)23(11)27(3,25)26)19(24)22-12(2)13-4-6-16(20)17(21)10-13/h4-7,9-12H,8H2,1-3H3,(H,22,24)/t11-,12-/m0/s1
InChIKeyRLKVUHPWQWMXTM-RYUDHWBXSA-N
XLogP4.20
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(1R)-1-(4-chlorophenyl)propyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41490223
(2R)-2-methyl-1-methylsulfonyl-N-[(1R)-1-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 27754729
2-methyl-1-methylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 43906863
(2R)-2-methyl-1-methylsulfonyl-N-[(1R)-1-(2,4,5-trimethylphenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 30464060
N-[1-(2-fluorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 46821100
1-(4-chlorophenyl)sulfonyl-N-[1-(4-fluorophenyl)ethyl]-2-methyl-2,3-dihydroindole-5-carboxamide
CID 43906868
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-methyl-2,3-dihydroindole-5-carboxamide
CID 30464119
(2S)-1-(4-chlorophenyl)sulfonyl-2-methyl-N-[(1S)-1-phenylethyl]-2,3-dihydroindole-5-carboxamide
CID 92670717
2-methyl-1-methylsulfonyl-N-[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-2,3-dihydroindole-5-carboxamide
CID 86970996
(2R)-N'-(2-chlorobenzoyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carbohydrazide
CID 9037439
(2S)-N-(3,5-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452618
(2S)-N-(2,4-dichlorophenyl)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide
CID 41452610

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide (CID 27784766) is (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is C[C@H](NC(=O)c1ccc2c(c1)C[C@H](C)N2S(C)(=O)=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
The InChIKey is RLKVUHPWQWMXTM-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-11-8-15-9-14(5-7-18(15)23(11)27(3,25)26)19(24)22-12(2)13-4-6-16(20)17(21)10-13/h4-7,9-12H,8H2,1-3H3,(H,22,24)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide?
(2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide has a molecular weight of 427.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 27784766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).