5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane

C35H40Cl3N5O3 — CID 161431014

IUPAC5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane
SMILESC.CCOC(=O)c1cc2cc(Cl)ccc2n1C.CNC(=O)c1cc2cc(Cl)ccc2n1C.CNCc1cc2cc(Cl)ccc2n1C
InChIInChI=1S/C12H12ClNO2.C11H11ClN2O.C11H13ClN2.CH4/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-13-11(15)10-6-7-5-8(12)3-4-9(7)14(10)2;1-13-7-10-6-8-5-9(12)3-4-11(8)14(10)2;/h4-7H,3H2,1-2H3;3-6H,1-2H3,(H,13,15);3-6,13H,7H2,1-2H3;1H4
InChIKeyVXZWIQZDBDVMTP-UHFFFAOYSA-N
MW685.10 g/mol
LogP8.39
Rot. Bonds5

About 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane

5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane (PubChem CID 161431014) has the molecular formula C35H40Cl3N5O3 and a molecular weight of 685.10 g/mol. Its IUPAC name is 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane.

Molecular Properties

Compound Name5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane
PubChem CID161431014
Molecular FormulaC35H40Cl3N5O3
Molecular Weight685.10 g/mol
Exact Mass683.22
IUPAC Name5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane
SMILESC.CCOC(=O)c1cc2cc(Cl)ccc2n1C.CNC(=O)c1cc2cc(Cl)ccc2n1C.CNCc1cc2cc(Cl)ccc2n1C
InChIInChI=1S/C12H12ClNO2.C11H11ClN2O.C11H13ClN2.CH4/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-13-11(15)10-6-7-5-8(12)3-4-9(7)14(10)2;1-13-7-10-6-8-5-9(12)3-4-11(8)14(10)2;/h4-7H,3H2,1-2H3;3-6H,1-2H3,(H,13,15);3-6,13H,7H2,1-2H3;1H4
InChIKeyVXZWIQZDBDVMTP-UHFFFAOYSA-N
XLogP8.39
TPSA82.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.10
LogP ≤ 58.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
ethyl 5-fluoro-1-methylindole-2-carboxylate
CID 10775338
ethyl 5-[bis(2-chloroethyl)amino]-1-methylindole-2-carboxylate
CID 10688716
ethyl 5-chloro-1-(4-methyl-2-pyridinyl)indole-2-carboxylate
CID 134843904
5-chloro-2-(ethylsulfonylmethyl)-1-methylindole
CID 117176679
tert-butyl 3-(5-chloro-1-methylindol-2-yl)-3-oxopropanoate
CID 91475479
methyl 2-[[(5-chloro-1-methylindole-2-carbonyl)amino]methyl]-4,4-dimethylpentanoate
CID 166342088
1-(5-chloro-1-methylindol-2-yl)ethanone;ethane
CID 145281717
(2S,3S)-2-[[(2S)-2-[(5-chloro-1-methylindole-2-carbonyl)amino]propanoyl]amino]-3-methylpentanoic acid
CID 25427466
1-(5-chloro-1-methylindol-2-yl)propan-2-amine
CID 82662230
methyl 5-ethoxy-1-methylindole-2-carboxylate
CID 4777688
5-chloro-N-(diaminomethylidene)-1-methylindole-2-carboxamide
CID 15290298

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane?
The IUPAC name of 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) is 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane.
What is the SMILES notation for 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane?
The canonical SMILES for 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane is C.CCOC(=O)c1cc2cc(Cl)ccc2n1C.CNC(=O)c1cc2cc(Cl)ccc2n1C.CNCc1cc2cc(Cl)ccc2n1C.
What is the InChIKey of 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane?
The InChIKey is VXZWIQZDBDVMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2.C11H11ClN2O.C11H13ClN2.CH4/c1-3-16-12(15)11-7-8-6-9(13)4-5-10(8)14(11)2;1-13-11(15)10-6-7-5-8(12)3-4-9(7)14(10)2;1-13-7-10-6-8-5-9(12)3-4-11(8)14(10)2;/h4-7H,3H2,1-2H3;3-6H,1-2H3,(H,13,15);3-6,13H,7H2,1-2H3;1H4.
What are the key properties of 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane?
5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane has a molecular weight of 685.10 g/mol, XLogP of 8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N,1-dimethylindole-2-carboxamide;1-(5-chloro-1-methylindol-2-yl)-N-methylmethanamine;ethyl 5-chloro-1-methylindole-2-carboxylate;methane is sourced from PubChem (CID 161431014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).