2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide

C23H25ClN2O5 — CID 70378051

IUPAC2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO4.C4H9NO/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;1-4(6)5(2)3/h3-9H,10H2,1-2H3,(H,22,23);1-3H3
InChIKeyRSSSMZJQDCFLOR-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.02
Rot. Bonds4

About 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide

2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide (PubChem CID 70378051) has the molecular formula C23H25ClN2O5 and a molecular weight of 444.92 g/mol. Its IUPAC name is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
PubChem CID70378051
Molecular FormulaC23H25ClN2O5
Molecular Weight444.92 g/mol
Exact Mass444.15
IUPAC Name2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide
SMILESCC(=O)N(C)C.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClNO4.C4H9NO/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;1-4(6)5(2)3/h3-9H,10H2,1-2H3,(H,22,23);1-3H3
InChIKeyRSSSMZJQDCFLOR-UHFFFAOYSA-N
XLogP4.02
TPSA88.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[4-(chloromethyl)benzoyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 71718049
(4-chlorophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 2457568
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
N-acetyl-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 162401636
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
2-[1-(4-ethoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11245558
azane;bis(2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate);platinum(4+);dichloride
CID 86298531
2-(dimethylamino)ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
CID 12658356
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]ethylcarbamic acid
CID 66813186
2-[1-(4-butoxybenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
CID 11395329
N-(4-acetamidophenyl)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetamide
CID 4090966
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide?
The IUPAC name of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide (CID 70378051) is 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide.
What is the SMILES notation for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide?
The canonical SMILES for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide is CC(=O)N(C)C.COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide?
The InChIKey is RSSSMZJQDCFLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO4.C4H9NO/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12;1-4(6)5(2)3/h3-9H,10H2,1-2H3,(H,22,23);1-3H3.
What are the key properties of 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide?
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide has a molecular weight of 444.92 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid;N,N-dimethylacetamide is sourced from PubChem (CID 70378051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).