4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid

C17H13Cl2N3O3 — CID 11014327

IUPAC4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChIInChI=1S/C17H13Cl2N3O3/c18-9-6-12(19)14-11(15(16(23)24)22-13(14)7-9)8-20-17(25)21-10-4-2-1-3-5-10/h1-7,22H,8H2,(H,23,24)(H2,20,21,25)
InChIKeyQVSKRNYPWMHGEV-UHFFFAOYSA-N
MW378.22 g/mol
LogP4.49
Rot. Bonds4

About 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid

4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid (PubChem CID 11014327) has the molecular formula C17H13Cl2N3O3 and a molecular weight of 378.22 g/mol. Its IUPAC name is 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid
PubChem CID11014327
Molecular FormulaC17H13Cl2N3O3
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid
SMILESO=C(NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1
InChIInChI=1S/C17H13Cl2N3O3/c18-9-6-12(19)14-11(15(16(23)24)22-13(14)7-9)8-20-17(25)21-10-4-2-1-3-5-10/h1-7,22H,8H2,(H,23,24)(H2,20,21,25)
InChIKeyQVSKRNYPWMHGEV-UHFFFAOYSA-N
XLogP4.49
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid (CID 11014327) is 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid is O=C(NCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1.
What is the InChIKey of 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is QVSKRNYPWMHGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3O3/c18-9-6-12(19)14-11(15(16(23)24)22-13(14)7-9)8-20-17(25)21-10-4-2-1-3-5-10/h1-7,22H,8H2,(H,23,24)(H2,20,21,25).
What are the key properties of 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid?
4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 378.22 g/mol, XLogP of 4.49, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-3-[(phenylcarbamoylamino)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 11014327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).