2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid

C18H14Cl2N2O3 — CID 146494487

IUPAC2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid
SMILESCc1cc(N=O)cc2c1cc(Cc1c(Cl)ccc(C(=O)O)c1Cl)n2C
InChIInChI=1S/C18H14Cl2N2O3/c1-9-5-10(21-25)6-16-13(9)7-11(22(16)2)8-14-15(19)4-3-12(17(14)20)18(23)24/h3-7H,8H2,1-2H3,(H,23,24)
InChIKeyLXAHZAQYOTZLOJ-UHFFFAOYSA-N
MW377.23 g/mol
LogP5.48
Rot. Bonds4

About 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid

2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid (PubChem CID 146494487) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid
PubChem CID146494487
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid
SMILESCc1cc(N=O)cc2c1cc(Cc1c(Cl)ccc(C(=O)O)c1Cl)n2C
InChIInChI=1S/C18H14Cl2N2O3/c1-9-5-10(21-25)6-16-13(9)7-11(22(16)2)8-14-15(19)4-3-12(17(14)20)18(23)24/h3-7H,8H2,1-2H3,(H,23,24)
InChIKeyLXAHZAQYOTZLOJ-UHFFFAOYSA-N
XLogP5.48
TPSA71.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.23
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2,6-dichloro-3-(morpholine-4-carbonyl)phenyl]methyl]-1,4-dimethylindole-6-carbaldehyde
CID 146493931
1-[2,4-dichloro-3-[[6-(2,2-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]piperidine-4-carboxylic acid
CID 146494076
[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]-(3,3-dimethylazetidin-1-yl)methanone
CID 146493803
2-[[2,6-dichloro-3-[2-(oxan-4-yl)acetyl]phenyl]methyl]-1,4-dimethylindole-6-carbonitrile
CID 146950862
1-[2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylindol-2-yl]methyl]benzoyl]-4-methylpiperidine-4-carboxylic acid
CID 145206433
1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,6-dihydro-2H-pyridine-3-carboxylic acid
CID 146494254
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3,3-difluoropiperidin-4-yl]ethanone
CID 161446437
1-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]-3-fluoropiperidin-4-yl]ethanone
CID 158087129
3-[1-[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]benzoyl]piperidin-4-yl]butan-2-one
CID 158667689
3,5-dichloro-4-[[6-(1,1-difluoroethyl)-1,4-dimethylindol-2-yl]methyl]pyridine-2-carboxylic acid
CID 145206684
2,4-dichloro-3-[(1,4,6-trimethylbenzimidazol-2-yl)methyl]benzoic acid
CID 145203620
3-[4-[[2,4-dichloro-3-[[1,4-dimethyl-6-(trifluoromethyl)indol-2-yl]methyl]phenyl]methyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
CID 172755238

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid?
The IUPAC name of 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid (CID 146494487) is 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid?
The canonical SMILES for 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid is Cc1cc(N=O)cc2c1cc(Cc1c(Cl)ccc(C(=O)O)c1Cl)n2C.
What is the InChIKey of 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid?
The InChIKey is LXAHZAQYOTZLOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-9-5-10(21-25)6-16-13(9)7-11(22(16)2)8-14-15(19)4-3-12(17(14)20)18(23)24/h3-7H,8H2,1-2H3,(H,23,24).
What are the key properties of 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid?
2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid has a molecular weight of 377.23 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[(1,4-dimethyl-6-nitrosoindol-2-yl)methyl]benzoic acid is sourced from PubChem (CID 146494487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).