(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

C16H17Br2NO3 — CID 91370834

IUPAC(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCC1(OC(C)=O)OCCc2c1[nH]c1c(Br)ccc(Br)c21
InChIInChI=1S/C16H17Br2NO3/c1-3-7-16(22-9(2)20)15-10(6-8-21-16)13-11(17)4-5-12(18)14(13)19-15/h4-5,19H,3,6-8H2,1-2H3
InChIKeyYWDSPAUUWJNADK-UHFFFAOYSA-N
MW431.12 g/mol
LogP4.78
Rot. Bonds3

About (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate

(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (PubChem CID 91370834) has the molecular formula C16H17Br2NO3 and a molecular weight of 431.12 g/mol. Its IUPAC name is (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.

Molecular Properties

Compound Name(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
PubChem CID91370834
Molecular FormulaC16H17Br2NO3
Molecular Weight431.12 g/mol
Exact Mass428.96
IUPAC Name(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
SMILESCCCC1(OC(C)=O)OCCc2c1[nH]c1c(Br)ccc(Br)c21
InChIInChI=1S/C16H17Br2NO3/c1-3-7-16(22-9(2)20)15-10(6-8-21-16)13-11(17)4-5-12(18)14(13)19-15/h4-5,19H,3,6-8H2,1-2H3
InChIKeyYWDSPAUUWJNADK-UHFFFAOYSA-N
XLogP4.78
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.12
LogP ≤ 54.78
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
[8-fluoro-5-(4-methylphenyl)-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91220763
(1-butyl-5-chloro-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91106952
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
[5,8-dichloro-1-(cyclopentylmethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 90798243
2-[(1R)-5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 5273770
5,8-dichloro-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indole-1-carboxylic acid
CID 21099032
ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
CID 69418873
(5,6,8-trichloro-1-propan-2-yl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90697309
2-[8-methyl-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099109
2-[8-fluoro-1-propyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl]acetic acid
CID 21099105

Frequently Asked Questions

What is the IUPAC name of (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The IUPAC name of (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate (CID 91370834) is (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate.
What is the SMILES notation for (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The canonical SMILES for (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is CCCC1(OC(C)=O)OCCc2c1[nH]c1c(Br)ccc(Br)c21.
What is the InChIKey of (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
The InChIKey is YWDSPAUUWJNADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO3/c1-3-7-16(22-9(2)20)15-10(6-8-21-16)13-11(17)4-5-12(18)14(13)19-15/h4-5,19H,3,6-8H2,1-2H3.
What are the key properties of (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate?
(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate has a molecular weight of 431.12 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate is sourced from PubChem (CID 91370834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).