3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid

C18H15Cl2N3O3 — CID 57265028

IUPAC3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCc1c(C(=O)O)[nH]c2ccccc12)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H15Cl2N3O3/c19-10-7-11(20)9-12(8-10)22-18(26)21-6-5-14-13-3-1-2-4-15(13)23-16(14)17(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)(H2,21,22,26)
InChIKeyYVGQJCUEZRQVST-UHFFFAOYSA-N
MW392.24 g/mol
LogP4.54
Rot. Bonds5

About 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid

3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 57265028) has the molecular formula C18H15Cl2N3O3 and a molecular weight of 392.24 g/mol. Its IUPAC name is 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid
PubChem CID57265028
Molecular FormulaC18H15Cl2N3O3
Molecular Weight392.24 g/mol
Exact Mass391.05
IUPAC Name3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCCc1c(C(=O)O)[nH]c2ccccc12)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H15Cl2N3O3/c19-10-7-11(20)9-12(8-10)22-18(26)21-6-5-14-13-3-1-2-4-15(13)23-16(14)17(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)(H2,21,22,26)
InChIKeyYVGQJCUEZRQVST-UHFFFAOYSA-N
XLogP4.54
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.24
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-phenylurea
CID 110775881
3-[2-(4-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409122
3-[2-(2-hydroxyethylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 167891211
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
CID 53207385
3-[(3,5-dichlorophenyl)carbamoylamino]propanoic acid
CID 28511134
3-[2-(4-bromo-3-chloroanilino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 59409108
3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carbonyl azide
CID 134853632
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
3-chloro-N-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]benzamide
CID 589064
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
CID 175447754

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid (CID 57265028) is 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid is O=C(NCCc1c(C(=O)O)[nH]c2ccccc12)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is YVGQJCUEZRQVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N3O3/c19-10-7-11(20)9-12(8-10)22-18(26)21-6-5-14-13-3-1-2-4-15(13)23-16(14)17(24)25/h1-4,7-9,23H,5-6H2,(H,24,25)(H2,21,22,26).
What are the key properties of 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid?
3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 392.24 g/mol, XLogP of 4.54, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,5-dichlorophenyl)carbamoylamino]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 57265028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).