N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide

C23H26Cl2N2O3 — CID 130421832

IUPACN-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
SMILESCCC(C)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(OC)cc3n2C)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-5-13(2)14-6-8-15(9-7-14)17(12-28)26-23(29)19-10-16-18(27(19)3)11-20(30-4)22(25)21(16)24/h6-11,13,17,28H,5,12H2,1-4H3,(H,26,29)/t13?,17-/m1/s1
InChIKeyRRYTZTDCWQEKHW-LRHAYUFXSA-N
MW449.38 g/mol
LogP5.47
Rot. Bonds7

About N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide

N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide (PubChem CID 130421832) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
PubChem CID130421832
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC NameN-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide
SMILESCCC(C)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(OC)cc3n2C)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-5-13(2)14-6-8-15(9-7-14)17(12-28)26-23(29)19-10-16-18(27(19)3)11-20(30-4)22(25)21(16)24/h6-11,13,17,28H,5,12H2,1-4H3,(H,26,29)/t13?,17-/m1/s1
InChIKeyRRYTZTDCWQEKHW-LRHAYUFXSA-N
XLogP5.47
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide with MolForge

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Related Compounds

2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoic acid
CID 177063829
ethyl 2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063848
ethyl 2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]butanoate
CID 177063868
propan-2-yl 2-[(R)-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]sulfinyl]acetate
CID 155563606
2-[4-[(1S)-1-[(4-chloro-5-fluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-4-methoxybutanoic acid
CID 177063882
4,5-dichloro-6-methoxy-1-methylindole-2-carboxylic acid
CID 130408616
4-[(1S)-1-[[6-[2-[2-[tert-butyl(dimethyl)silyl]oxyethylamino]-2-oxoethoxy]-4,5-dichloro-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid;4-[(1S)-1-[[4,5-dichloro-6-[2-(2-hydroxyethylamino)-2-oxoethoxy]-1-methylindole-2-carbonyl]amino]-2-hydroxyethyl]benzoic acid
CID 158030626
2-[4-[3-[(4,5-dichloro-6-methoxy-1-methylindole-2-carbonyl)amino]oxetan-3-yl]phenyl]-4-methylpentanoic acid
CID 130417854
4-[(1S)-1-[(5-chloro-4-hydroxy-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]benzoic acid
CID 171812477
4-[4-[(1S)-1-[(4-chloro-5,6-difluoro-1-methylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]oxane-4-carboxylic acid
CID 177063952
2-[4-[(1S)-1-[(4-chloro-1,6-dimethylindole-2-carbonyl)amino]-2-hydroxyethyl]phenyl]-2-(oxan-4-yl)acetic acid
CID 177063833
methyl 2-[4-[(1S)-1-[(4,5-dichloro-1,6-dimethylindole-2-carbonyl)amino]ethyl]phenyl]sulfonylacetate
CID 142427667

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide (CID 130421832) is N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide is CCC(C)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(OC)cc3n2C)cc1.
What is the InChIKey of N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide?
The InChIKey is RRYTZTDCWQEKHW-LRHAYUFXSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-5-13(2)14-6-8-15(9-7-14)17(12-28)26-23(29)19-10-16-18(27(19)3)11-20(30-4)22(25)21(16)24/h6-11,13,17,28H,5,12H2,1-4H3,(H,26,29)/t13?,17-/m1/s1.
What are the key properties of N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide?
N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide has a molecular weight of 449.38 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-butan-2-ylphenyl)-2-hydroxyethyl]-4,5-dichloro-6-methoxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 130421832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).