2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate

C19H25Cl2N3O2 — CID 126498949

IUPAC2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate
SMILESCn1cc(C[C@@H](NCl)C(=O)OCCC2CCN(Cl)CC2)c2ccccc21
InChIInChI=1S/C19H25Cl2N3O2/c1-23-13-15(16-4-2-3-5-18(16)23)12-17(22-20)19(25)26-11-8-14-6-9-24(21)10-7-14/h2-5,13-14,17,22H,6-12H2,1H3/t17-/m1/s1
InChIKeyXEIUSLPSYHRXLD-QGZVFWFLSA-N
MW398.33 g/mol
LogP3.63
Rot. Bonds7

About 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate

2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate (PubChem CID 126498949) has the molecular formula C19H25Cl2N3O2 and a molecular weight of 398.33 g/mol. Its IUPAC name is 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate.

Molecular Properties

Compound Name2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate
PubChem CID126498949
Molecular FormulaC19H25Cl2N3O2
Molecular Weight398.33 g/mol
Exact Mass397.13
IUPAC Name2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate
SMILESCn1cc(C[C@@H](NCl)C(=O)OCCC2CCN(Cl)CC2)c2ccccc21
InChIInChI=1S/C19H25Cl2N3O2/c1-23-13-15(16-4-2-3-5-18(16)23)12-17(22-20)19(25)26-11-8-14-6-9-24(21)10-7-14/h2-5,13-14,17,22H,6-12H2,1H3/t17-/m1/s1
InChIKeyXEIUSLPSYHRXLD-QGZVFWFLSA-N
XLogP3.63
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoic acid
CID 155104980
ethyl (2R)-2-[[(2S)-2-(chloroamino)-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498930
(2R)-2-[[(2S)-5-amino-2-(chloroamino)-5-oxopentanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126498928
tert-butyl 4-[2-[3-(1-methylindol-3-yl)propanoyloxy]ethyl]piperidine-1-carboxylate
CID 139404154
(2R)-2-(methylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 71052009
ethyl (2R)-2-[[(2S,3S)-2-(chloroamino)-3-methylpentanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126498916
2-(dimethylamino)ethyl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400954
methyl 4-[[2-(1-methylindol-3-yl)acetyl]amino]piperidine-1-carboxylate
CID 86859520
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
(2R)-2-acetamido-3-(1-methylindol-3-yl)propanoic acid
CID 95466654
propan-2-yl 2-amino-3-(1-methylindol-3-yl)propanoate
CID 146400957
methyl 2-formyl-3-(1-methylindol-3-yl)propanoate
CID 123858693

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate?
The IUPAC name of 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate (CID 126498949) is 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate.
What is the SMILES notation for 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate?
The canonical SMILES for 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate is Cn1cc(C[C@@H](NCl)C(=O)OCCC2CCN(Cl)CC2)c2ccccc21.
What is the InChIKey of 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate?
The InChIKey is XEIUSLPSYHRXLD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H25Cl2N3O2/c1-23-13-15(16-4-2-3-5-18(16)23)12-17(22-20)19(25)26-11-8-14-6-9-24(21)10-7-14/h2-5,13-14,17,22H,6-12H2,1H3/t17-/m1/s1.
What are the key properties of 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate?
2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate has a molecular weight of 398.33 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloropiperidin-4-yl)ethyl (2R)-2-(chloroamino)-3-(1-methylindol-3-yl)propanoate is sourced from PubChem (CID 126498949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).