methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate

C21H21ClN2O4 — CID 157434836

IUPACmethane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
SMILESC.COC(=O)c1ccc2[nH]cc(Cl)c2c1.COC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C10H8ClNO2.C10H9NO2.CH4/c1-14-10(13)6-2-3-9-7(4-6)8(11)5-12-9;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;/h2-5,12H,1H3;2-6,11H,1H3;1H4
InChIKeyBQYZNTBOYNYHOH-UHFFFAOYSA-N
MW400.86 g/mol
LogP5.20
Rot. Bonds2

About methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate

methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate (PubChem CID 157434836) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
PubChem CID157434836
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Namemethane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate
SMILESC.COC(=O)c1ccc2[nH]cc(Cl)c2c1.COC(=O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C10H8ClNO2.C10H9NO2.CH4/c1-14-10(13)6-2-3-9-7(4-6)8(11)5-12-9;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;/h2-5,12H,1H3;2-6,11H,1H3;1H4
InChIKeyBQYZNTBOYNYHOH-UHFFFAOYSA-N
XLogP5.20
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.86
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1H-indole-5-carboxylate;pyridine
CID 175088239
methyl 3-cyano-1H-indole-5-carboxylate
CID 19603726
methanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 174921301
butyl 3-chloro-1H-indole-5-carboxylate
CID 174487827
methyl 2-chloro-1H-indole-5-carboxylate
CID 139461467
methyl 4-[(1H-indol-5-ylmethylamino)methyl]benzoate
CID 118070071
ethanesulfonic acid;methyl 1H-indole-6-carboxylate
CID 175802798
3-O-tert-butyl 5-O-methyl 1H-indole-3,5-dicarboxylate
CID 141180105
methyl 3-[2-(dimethylamino)-2-oxoacetyl]-1H-indole-5-carboxylate
CID 121230644
chloro 1H-indole-6-carboxylate
CID 175606503
methyl 3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole-5-carboxylate
CID 21469433
methyl 8-chloronaphthalene-2-carboxylate
CID 90487849

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
The IUPAC name of methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate (CID 157434836) is methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate.
What is the SMILES notation for methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
The canonical SMILES for methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate is C.COC(=O)c1ccc2[nH]cc(Cl)c2c1.COC(=O)c1ccc2[nH]ccc2c1.
What is the InChIKey of methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
The InChIKey is BQYZNTBOYNYHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO2.C10H9NO2.CH4/c1-14-10(13)6-2-3-9-7(4-6)8(11)5-12-9;1-13-10(12)8-2-3-9-7(6-8)4-5-11-9;/h2-5,12H,1H3;2-6,11H,1H3;1H4.
What are the key properties of methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate?
methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate has a molecular weight of 400.86 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-chloro-1H-indole-5-carboxylate;methyl 1H-indole-5-carboxylate is sourced from PubChem (CID 157434836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).