methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate

C13H14BrNO3 — CID 83948124

IUPACmethyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCO)c2ccc(Br)cc12
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)11-8-15(5-2-6-16)12-4-3-9(14)7-10(11)12/h3-4,7-8,16H,2,5-6H2,1H3
InChIKeyPQBCKHIXJBSCBX-UHFFFAOYSA-N
MW312.16 g/mol
LogP2.57
Rot. Bonds4

About methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate

methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate (PubChem CID 83948124) has the molecular formula C13H14BrNO3 and a molecular weight of 312.16 g/mol. Its IUPAC name is methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
PubChem CID83948124
Molecular FormulaC13H14BrNO3
Molecular Weight312.16 g/mol
Exact Mass311.02
IUPAC Namemethyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate
SMILESCOC(=O)c1cn(CCCO)c2ccc(Br)cc12
InChIInChI=1S/C13H14BrNO3/c1-18-13(17)11-8-15(5-2-6-16)12-4-3-9(14)7-10(11)12/h3-4,7-8,16H,2,5-6H2,1H3
InChIKeyPQBCKHIXJBSCBX-UHFFFAOYSA-N
XLogP2.57
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.16
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-ethyl-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83947740
methyl 2-[5-bromo-1-(3-hydroxypropyl)indol-3-yl]acetate
CID 83946749
methyl 1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylate
CID 83947485
1-[5-bromo-1-(2-hydroxyethyl)indol-3-yl]ethanone
CID 83948117
3-(5-bromo-3-propan-2-ylindol-1-yl)propan-1-ol
CID 83946753
1-(3-hydroxypropyl)-5,6-dimethoxyindole-3-carboxylic acid
CID 83947486
1-[1-(3-hydroxypropyl)-5-propan-2-ylindol-3-yl]ethanone
CID 83947629
methyl 2-[5-bromo-3-(3-hydroxypropyl)indol-1-yl]acetate
CID 83946726
2-[6-bromo-1-(3-hydroxypropyl)indol-3-yl]acetic acid
CID 83946695
methyl 6-chloro-1-(2-hydroxyethyl)-5-methylindole-3-carboxylate
CID 83947420
methyl 6,7-dichloro-1-(3-hydroxypropyl)indole-3-carboxylate
CID 83947544
methyl 1-[(4-bromophenyl)methyl]indole-3-carboxylate
CID 973154

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate (CID 83948124) is methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate is COC(=O)c1cn(CCCO)c2ccc(Br)cc12.
What is the InChIKey of methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate?
The InChIKey is PQBCKHIXJBSCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO3/c1-18-13(17)11-8-15(5-2-6-16)12-4-3-9(14)7-10(11)12/h3-4,7-8,16H,2,5-6H2,1H3.
What are the key properties of methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate?
methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate has a molecular weight of 312.16 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-(3-hydroxypropyl)indole-3-carboxylate is sourced from PubChem (CID 83948124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).