(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

C17H20BrNO3 — CID 90723696

IUPAC(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCCC1(OC(C)=O)OCCc2c1[nH]c1cccc(Br)c21
InChIInChI=1S/C17H20BrNO3/c1-3-4-9-17(22-11(2)20)16-12(8-10-21-17)15-13(18)6-5-7-14(15)19-16/h5-7,19H,3-4,8-10H2,1-2H3
InChIKeyXLORVCURVXJXKE-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.41
Rot. Bonds4

About (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (PubChem CID 90723696) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.

Molecular Properties

Compound Name(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
PubChem CID90723696
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCCC1(OC(C)=O)OCCc2c1[nH]c1cccc(Br)c21
InChIInChI=1S/C17H20BrNO3/c1-3-4-9-17(22-11(2)20)16-12(8-10-21-17)15-13(18)6-5-7-14(15)19-16/h5-7,19H,3-4,8-10H2,1-2H3
InChIKeyXLORVCURVXJXKE-UHFFFAOYSA-N
XLogP4.41
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91106952
(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91370834
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91041383
[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91220763
3-(1,5-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)propanoic acid
CID 70534137
2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)ethanol
CID 11277460
2-(5-chloro-1-ethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 10447131
[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90798243
(5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91477719
ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
CID 69418873
2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 21099119

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The IUPAC name of (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (CID 90723696) is (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.
What is the SMILES notation for (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The canonical SMILES for (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is CCCCC1(OC(C)=O)OCCc2c1[nH]c1cccc(Br)c21.
What is the InChIKey of (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The InChIKey is XLORVCURVXJXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-3-4-9-17(22-11(2)20)16-12(8-10-21-17)15-13(18)6-5-7-14(15)19-16/h5-7,19H,3-4,8-10H2,1-2H3.
What are the key properties of (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate has a molecular weight of 366.26 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is sourced from PubChem (CID 90723696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).