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

C17H20ClNO3 — CID 91106952

IUPAC(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCCC1(OC(C)=O)OCCc2c1[nH]c1cccc(Cl)c21
InChIInChI=1S/C17H20ClNO3/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
InChIKeySWSLCSLZXXEMCB-UHFFFAOYSA-N
MW321.80 g/mol
LogP4.30
Rot. Bonds4

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

(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (PubChem CID 91106952) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.

Molecular Properties

Compound Name(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
PubChem CID91106952
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCCC1(OC(C)=O)OCCc2c1[nH]c1cccc(Cl)c21
InChIInChI=1S/C17H20ClNO3/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
InChIKeySWSLCSLZXXEMCB-UHFFFAOYSA-N
XLogP4.30
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90723696
(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91041383
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
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91370834
[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90798243
[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91220763
(5,6-dichloro-1-cyclopentyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91477719
[5,6-dichloro-1-(cyclobutadienyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91492986
2-(1-butyl-5,6,8-trichloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid
CID 21099119
2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 5273770

Frequently Asked Questions

What is the IUPAC name of (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The IUPAC name of (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (CID 91106952) is (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.
What is the SMILES notation for (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The canonical SMILES for (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is CCCCC1(OC(C)=O)OCCc2c1[nH]c1cccc(Cl)c21.
What is the InChIKey of (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The InChIKey is SWSLCSLZXXEMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/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 (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate has a molecular weight of 321.80 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is sourced from PubChem (CID 91106952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).