5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid

C13H14Cl2N2O2 — CID 12904

IUPAC5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(N(CCCl)CCCl)ccc2[nH]1
InChIInChI=1S/C13H14Cl2N2O2/c14-3-5-17(6-4-15)10-1-2-11-9(7-10)8-12(16-11)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKeyOYPDCLOVHXBMAY-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.15
Rot. Bonds6

About 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid

5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid (PubChem CID 12904) has the molecular formula C13H14Cl2N2O2 and a molecular weight of 301.17 g/mol. Its IUPAC name is 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
PubChem CID12904
Molecular FormulaC13H14Cl2N2O2
Molecular Weight301.17 g/mol
Exact Mass300.04
IUPAC Name5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2cc(N(CCCl)CCCl)ccc2[nH]1
InChIInChI=1S/C13H14Cl2N2O2/c14-3-5-17(6-4-15)10-1-2-11-9(7-10)8-12(16-11)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)
InChIKeyOYPDCLOVHXBMAY-UHFFFAOYSA-N
XLogP3.15
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid (CID 12904) is 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid is O=C(O)c1cc2cc(N(CCCl)CCCl)ccc2[nH]1.
What is the InChIKey of 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid?
The InChIKey is OYPDCLOVHXBMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O2/c14-3-5-17(6-4-15)10-1-2-11-9(7-10)8-12(16-11)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19).
What are the key properties of 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid?
5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid has a molecular weight of 301.17 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(2-chloroethyl)amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 12904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).