2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid

C24H20ClFN2O3 — CID 110165504

IUPAC2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
SMILESCn1c2ccccc2c2ccc(CC(=O)N(CC(=O)O)Cc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C24H20ClFN2O3/c1-27-21-5-3-2-4-17(21)18-8-6-15(11-22(18)27)12-23(29)28(14-24(30)31)13-16-7-9-20(26)19(25)10-16/h2-11H,12-14H2,1H3,(H,30,31)
InChIKeyCRWSVITYIBHTOP-UHFFFAOYSA-N
MW438.89 g/mol
LogP4.78
Rot. Bonds6

About 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid

2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid (PubChem CID 110165504) has the molecular formula C24H20ClFN2O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
PubChem CID110165504
Molecular FormulaC24H20ClFN2O3
Molecular Weight438.89 g/mol
Exact Mass438.11
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
SMILESCn1c2ccccc2c2ccc(CC(=O)N(CC(=O)O)Cc3ccc(F)c(Cl)c3)cc21
InChIInChI=1S/C24H20ClFN2O3/c1-27-21-5-3-2-4-17(21)18-8-6-15(11-22(18)27)12-23(29)28(14-24(30)31)13-16-7-9-20(26)19(25)10-16/h2-11H,12-14H2,1H3,(H,30,31)
InChIKeyCRWSVITYIBHTOP-UHFFFAOYSA-N
XLogP4.78
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid
CID 110165717
2-[(3-chloro-4-fluorophenyl)methyl-[(2R,3R)-4-methyl-5-oxo-3-phenylmorpholine-2-carbonyl]amino]acetic acid
CID 110165778
2-[(3-chloro-4-fluorophenyl)methyl-[2-(2-phenoxyphenoxy)acetyl]amino]acetic acid
CID 110077185
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 129457641
2-[(3-chloro-4-fluorophenyl)methyl-propan-2-ylamino]acetic acid
CID 81155924
2-[(2-amino-2-oxoethyl)-[2-(3,4-dichlorophenyl)acetyl]amino]acetic acid
CID 107433699
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[(3-chloro-4-fluorophenyl)methyl-[(3S)-2-(4-methylbenzoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
CID 124977849
2-(3-chloro-4-fluorophenyl)-1-phenylethanone
CID 67471302
2-[benzyl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]acetic acid
CID 119196809
2-[benzyl-[2-(3-methoxy-4-methylphenyl)acetyl]amino]acetic acid
CID 119196911

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid (CID 110165504) is 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid is Cn1c2ccccc2c2ccc(CC(=O)N(CC(=O)O)Cc3ccc(F)c(Cl)c3)cc21.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid?
The InChIKey is CRWSVITYIBHTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O3/c1-27-21-5-3-2-4-17(21)18-8-6-15(11-22(18)27)12-23(29)28(14-24(30)31)13-16-7-9-20(26)19(25)10-16/h2-11H,12-14H2,1H3,(H,30,31).
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid?
2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid has a molecular weight of 438.89 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl-[2-(9-methylcarbazol-2-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 110165504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).