3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid

C16H17Cl2NO2 — CID 11515367

IUPAC3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H17Cl2NO2/c1-2-3-7-16(15(20)21)8-6-9-12-10(17)4-5-11(18)13(12)19-14(9)16/h4-5,19H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyNDKUXQXILLYKKZ-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.93
Rot. Bonds4

About 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid

3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid (PubChem CID 11515367) has the molecular formula C16H17Cl2NO2 and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid.

Molecular Properties

Compound Name3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
PubChem CID11515367
Molecular FormulaC16H17Cl2NO2
Molecular Weight326.22 g/mol
Exact Mass325.06
IUPAC Name3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
SMILESCCCCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIInChI=1S/C16H17Cl2NO2/c1-2-3-7-16(15(20)21)8-6-9-12-10(17)4-5-11(18)13(12)19-14(9)16/h4-5,19H,2-3,6-8H2,1H3,(H,20,21)
InChIKeyNDKUXQXILLYKKZ-UHFFFAOYSA-N
XLogP4.93
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The IUPAC name of 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid (CID 11515367) is 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid.
What is the SMILES notation for 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The canonical SMILES for 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid is CCCCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21.
What is the InChIKey of 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The InChIKey is NDKUXQXILLYKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO2/c1-2-3-7-16(15(20)21)8-6-9-12-10(17)4-5-11(18)13(12)19-14(9)16/h4-5,19H,2-3,6-8H2,1H3,(H,20,21).
What are the key properties of 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid has a molecular weight of 326.22 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,8-dichloro-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid is sourced from PubChem (CID 11515367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).