(2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid

C25H23ClN2O3 — CID 155808064

IUPAC(2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid
SMILESCc1cccc(C)c1NC(=O)Cn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21
InChIInChI=1S/C25H23ClN2O3/c1-14-5-4-6-15(2)24(14)27-23(29)13-28-21-10-8-18(26)12-20(21)19-9-7-17(11-22(19)28)16(3)25(30)31/h4-12,16H,13H2,1-3H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyMOGDFFQBJWPOIM-INIZCTEOSA-N
MW434.92 g/mol
LogP5.89
Rot. Bonds5

About (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid

(2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid (PubChem CID 155808064) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid
PubChem CID155808064
Molecular FormulaC25H23ClN2O3
Molecular Weight434.92 g/mol
Exact Mass434.14
IUPAC Name(2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid
SMILESCc1cccc(C)c1NC(=O)Cn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21
InChIInChI=1S/C25H23ClN2O3/c1-14-5-4-6-15(2)24(14)27-23(29)13-28-21-10-8-18(26)12-20(21)19-9-7-17(11-22(19)28)16(3)25(30)31/h4-12,16H,13H2,1-3H3,(H,27,29)(H,30,31)/t16-/m0/s1
InChIKeyMOGDFFQBJWPOIM-INIZCTEOSA-N
XLogP5.89
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(6-chloro-9-methylcarbazol-2-yl)propanoic acid
CID 124518181
2-(6-chloro-4-oxoquinolin-1-yl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 100734953
2-[6-chloro-9-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]carbazol-2-yl]propanoic acid
CID 71682359
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 17033143
2-[3-[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154581966
2-(3-chloro-9-oxoacridin-10-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 22330410
2-(2-chloro-9-oxoacridin-10-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 6615384
2-(5-methylnaphthalen-2-yl)propanoic acid
CID 54247261
2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 15143638
2-[6-chloro-4-(2-fluorophenyl)-2-oxoquinazolin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 20963097
2-(4-chloro-2-methylphenoxy)-N-(2,6-dimethylphenyl)acetamide
CID 803437
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]acetamide
CID 9335096

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid (CID 155808064) is (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid is Cc1cccc(C)c1NC(=O)Cn1c2ccc(Cl)cc2c2ccc([C@H](C)C(=O)O)cc21.
What is the InChIKey of (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid?
The InChIKey is MOGDFFQBJWPOIM-INIZCTEOSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-14-5-4-6-15(2)24(14)27-23(29)13-28-21-10-8-18(26)12-20(21)19-9-7-17(11-22(19)28)16(3)25(30)31/h4-12,16H,13H2,1-3H3,(H,27,29)(H,30,31)/t16-/m0/s1.
What are the key properties of (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid?
(2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid has a molecular weight of 434.92 g/mol, XLogP of 5.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-chloro-9-[2-(2,6-dimethylanilino)-2-oxoethyl]carbazol-2-yl]propanoic acid is sourced from PubChem (CID 155808064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).