methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate

C13H13Cl2NO3 — CID 83947544

IUPACmethyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCO)c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)9-7-16(5-2-6-17)12-8(9)3-4-10(14)11(12)15/h3-4,7,17H,2,5-6H2,1H3
InChIKeyGJFOODQWGDVXQJ-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.12
Rot. Bonds4

About methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate

methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate (PubChem CID 83947544) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate
PubChem CID83947544
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Namemethyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCO)c2c(Cl)c(Cl)ccc12
InChIInChI=1S/C13H13Cl2NO3/c1-19-13(18)9-7-16(5-2-6-17)12-8(9)3-4-10(14)11(12)15/h3-4,7,17H,2,5-6H2,1H3
InChIKeyGJFOODQWGDVXQJ-UHFFFAOYSA-N
XLogP3.12
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6,7-dichloro-3-methylindol-1-yl)propan-1-ol
CID 83944807
methyl 3-chloro-1-(3-hydroxypropyl)pyrrole-2-carboxylate
CID 134285297
methyl 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylate
CID 83947485
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83948124
methyl 5-ethyl-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83947740
methyl 6-chloro-1-(2-hydroxyethyl)-5-methylindole-3-carboxylate
CID 83947420
6,7-dichloro-1-(2-hydroxyethyl)indole-3-carbaldehyde
CID 83947534
3-(6-chloro-7-methyl-3-propylindol-1-yl)propan-1-ol
CID 83945161
methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate
CID 68504879
2-(6,7-dichloro-1-methylindol-3-yl)acetic acid
CID 83944788
3-(3-butyl-6-chloro-7-methylindol-1-yl)propan-1-ol
CID 83945163
methyl 4,5-bis(4-chlorophenyl)-1-(2-hydroxyethyl)pyrrole-3-carboxylate
CID 70383305

Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate?
The IUPAC name of methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate (CID 83947544) is methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate.
What is the SMILES notation for methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate?
The canonical SMILES for methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate is COC(=O)c1cn(CCCO)c2c(Cl)c(Cl)ccc12.
What is the InChIKey of methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate?
The InChIKey is GJFOODQWGDVXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-19-13(18)9-7-16(5-2-6-17)12-8(9)3-4-10(14)11(12)15/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate?
methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate has a molecular weight of 302.16 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate is sourced from PubChem (CID 83947544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).