ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate

C16H20Cl2N2O2 — CID 10688716

IUPACethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C16H20Cl2N2O2/c1-3-22-16(21)15-11-12-10-13(4-5-14(12)19(15)2)20(8-6-17)9-7-18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQMBVMOCRSUFGFA-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.64
Rot. Bonds7

About ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate

ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate (PubChem CID 10688716) has the molecular formula C16H20Cl2N2O2 and a molecular weight of 343.25 g/mol. Its IUPAC name is ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate
PubChem CID10688716
Molecular FormulaC16H20Cl2N2O2
Molecular Weight343.25 g/mol
Exact Mass342.09
IUPAC Nameethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N(CCCl)CCCl)ccc2n1C
InChIInChI=1S/C16H20Cl2N2O2/c1-3-22-16(21)15-11-12-10-13(4-5-14(12)19(15)2)20(8-6-17)9-7-18/h4-5,10-11H,3,6-9H2,1-2H3
InChIKeyQMBVMOCRSUFGFA-UHFFFAOYSA-N
XLogP3.64
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
ethyl (2S)-2-[(2R)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]oxy-4-methylpentanoate
CID 167238292
ethyl 2-[(2-amino-3-methylbutanoyl)amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate
CID 175540903
4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanamide
CID 144625916
ethyl 5-methoxy-1-methylpyrrolo[3,2-b]pyridine-2-carboxylate
CID 10489867
ethyl 2-[[2-[[2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 175540909
methyl 5-ethoxy-1-methylindole-2-carboxylate
CID 4777688
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-4-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]butanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate;dihydrochloride
CID 171477655
5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane
CID 161431014
ethyl 4-fluoro-1-methylindole-2-carboxylate
CID 171397337
ethyl 6,7-dichloro-1-methylindole-2-carboxylate
CID 56945983
ethyl 2-[[2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[5-[bis(2-chloroethyl)amino]-1-methylbenzimidazol-2-yl]propanoate;dihydrochloride
CID 175541056

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate?
The IUPAC name of ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate (CID 10688716) is ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate.
What is the SMILES notation for ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate?
The canonical SMILES for ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate is CCOC(=O)c1cc2cc(N(CCCl)CCCl)ccc2n1C.
What is the InChIKey of ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate?
The InChIKey is QMBVMOCRSUFGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2O2/c1-3-22-16(21)15-11-12-10-13(4-5-14(12)19(15)2)20(8-6-17)9-7-18/h4-5,10-11H,3,6-9H2,1-2H3.
What are the key properties of ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate?
ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate has a molecular weight of 343.25 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 10688716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).