2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid

C22H23ClN2O4 — CID 70878343

IUPAC2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid
SMILESCC(O)c1ccc2c(c1)c(CC(=O)O)c(CN(C)C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O4/c1-13(26)15-6-9-19-17(10-15)18(11-21(27)28)20(12-24(2)3)25(19)22(29)14-4-7-16(23)8-5-14/h4-10,13,26H,11-12H2,1-3H3,(H,27,28)
InChIKeyLQRBAMQDNXUJKP-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.73
Rot. Bonds6

About 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid

2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid (PubChem CID 70878343) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid
PubChem CID70878343
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid
SMILESCC(O)c1ccc2c(c1)c(CC(=O)O)c(CN(C)C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O4/c1-13(26)15-6-9-19-17(10-15)18(11-21(27)28)20(12-24(2)3)25(19)22(29)14-4-7-16(23)8-5-14/h4-10,13,26H,11-12H2,1-3H3,(H,27,28)
InChIKeyLQRBAMQDNXUJKP-UHFFFAOYSA-N
XLogP3.73
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
CID 70378051
2-[6-bromo-1-(4-chlorobenzoyl)-2-(hydroxymethyl)-5-methoxyindol-3-yl]acetic acid
CID 142758105
2-[6-chloro-1-[4-(difluoromethyl)benzoyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453585
2-[1-(4-chlorobenzoyl)-2-phenylindol-3-yl]acetic acid
CID 57393522
propan-2-yl 2-[1-(4-chlorobenzoyl)-2,5-dimethylindol-3-yl]acetate
CID 21136124
2-[1-(4-chlorobenzoyl)-2-methyl-5-(4-oxo-4-pentan-3-yloxybutanoyl)oxyindol-3-yl]acetic acid
CID 10601885
2-[6-chloro-5-hydroxy-2-methyl-1-(4-methylbenzoyl)indol-3-yl]acetic acid
CID 18453755
[6-chloro-3-(2,2-dihydroxyethyl)-5-hydroxy-2-methylindol-1-yl]-(4-chlorophenyl)methanone
CID 91121279
2-[1-(4-chlorobenzoyl)-2-methyl-5-(3-oxo-3-phenylmethoxypropoxy)carbonylindol-3-yl]acetic acid
CID 10324815
2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
(3-benzyl-2,5-dimethylindol-1-yl)-(4-chlorophenyl)methanone
CID 11211027
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid (CID 70878343) is 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid is CC(O)c1ccc2c(c1)c(CC(=O)O)c(CN(C)C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid?
The InChIKey is LQRBAMQDNXUJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-13(26)15-6-9-19-17(10-15)18(11-21(27)28)20(12-24(2)3)25(19)22(29)14-4-7-16(23)8-5-14/h4-10,13,26H,11-12H2,1-3H3,(H,27,28).
What are the key properties of 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid?
2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid has a molecular weight of 414.89 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-2-[(dimethylamino)methyl]-5-(1-hydroxyethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 70878343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).