acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid

C17H23Cl2N3O4 — CID 54609543

IUPACacetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)O.NC(Cc1c[nH]c2cc(N(CCCl)CCCl)ccc12)C(=O)O
InChIInChI=1S/C15H19Cl2N3O2.C2H4O2/c16-3-5-20(6-4-17)11-1-2-12-10(7-13(18)15(21)22)9-19-14(12)8-11;1-2(3)4/h1-2,8-9,13,19H,3-7,18H2,(H,21,22);1H3,(H,3,4)
InChIKeyJCLQAHAFPAALLR-UHFFFAOYSA-N
MW404.29 g/mol
LogP2.50
Rot. Bonds8

About acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid

acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid (PubChem CID 54609543) has the molecular formula C17H23Cl2N3O4 and a molecular weight of 404.29 g/mol. Its IUPAC name is acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Nameacetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid
PubChem CID54609543
Molecular FormulaC17H23Cl2N3O4
Molecular Weight404.29 g/mol
Exact Mass403.11
IUPAC Nameacetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid
SMILESCC(=O)O.NC(Cc1c[nH]c2cc(N(CCCl)CCCl)ccc12)C(=O)O
InChIInChI=1S/C15H19Cl2N3O2.C2H4O2/c16-3-5-20(6-4-17)11-1-2-12-10(7-13(18)15(21)22)9-19-14(12)8-11;1-2(3)4/h1-2,8-9,13,19H,3-7,18H2,(H,21,22);1H3,(H,3,4)
InChIKeyJCLQAHAFPAALLR-UHFFFAOYSA-N
XLogP2.50
TPSA119.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-(6-chloro-1H-indol-3-yl)propanoic acid;ethane
CID 145142461
(2S)-2-amino-3-(6-methyl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 20841984
2-amino-3-(6-propan-2-yl-1H-indol-3-yl)propanoic acid;hydrochloride
CID 158407145
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
2-amino-3-[6-(3-methylbut-2-enyl)-1H-indol-3-yl]propanoic acid
CID 164588463
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
acetic acid;3-(5-acetyloxy-1H-indol-3-yl)-2-aminopropanoic acid
CID 23319769

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid?
The IUPAC name of acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid (CID 54609543) is acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid?
The canonical SMILES for acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid is CC(=O)O.NC(Cc1c[nH]c2cc(N(CCCl)CCCl)ccc12)C(=O)O.
What is the InChIKey of acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid?
The InChIKey is JCLQAHAFPAALLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O2.C2H4O2/c16-3-5-20(6-4-17)11-1-2-12-10(7-13(18)15(21)22)9-19-14(12)8-11;1-2(3)4/h1-2,8-9,13,19H,3-7,18H2,(H,21,22);1H3,(H,3,4).
What are the key properties of acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid?
acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid has a molecular weight of 404.29 g/mol, XLogP of 2.50, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-3-[6-[bis(2-chloroethyl)amino]-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 54609543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).