8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid

C19H22BrNO4 — CID 91572118

IUPAC8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
SMILESCCCC1(C(=O)O)CC(C(=O)OCC)c2c1[nH]c1c(C)ccc(Br)c21
InChIInChI=1S/C19H22BrNO4/c1-4-8-19(18(23)24)9-11(17(22)25-5-2)13-14-12(20)7-6-10(3)15(14)21-16(13)19/h6-7,11,21H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyNCAUFLKQIBFDFO-UHFFFAOYSA-N
MW408.29 g/mol
LogP4.41
Rot. Bonds5

About 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid

8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid (PubChem CID 91572118) has the molecular formula C19H22BrNO4 and a molecular weight of 408.29 g/mol. Its IUPAC name is 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid.

Molecular Properties

Compound Name8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
PubChem CID91572118
Molecular FormulaC19H22BrNO4
Molecular Weight408.29 g/mol
Exact Mass407.07
IUPAC Name8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
SMILESCCCC1(C(=O)O)CC(C(=O)OCC)c2c1[nH]c1c(C)ccc(Br)c21
InChIInChI=1S/C19H22BrNO4/c1-4-8-19(18(23)24)9-11(17(22)25-5-2)13-14-12(20)7-6-10(3)15(14)21-16(13)19/h6-7,11,21H,4-5,8-9H2,1-3H3,(H,23,24)
InChIKeyNCAUFLKQIBFDFO-UHFFFAOYSA-N
XLogP4.41
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.29
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The IUPAC name of 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid (CID 91572118) is 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid.
What is the SMILES notation for 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The canonical SMILES for 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid is CCCC1(C(=O)O)CC(C(=O)OCC)c2c1[nH]c1c(C)ccc(Br)c21.
What is the InChIKey of 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
The InChIKey is NCAUFLKQIBFDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO4/c1-4-8-19(18(23)24)9-11(17(22)25-5-2)13-14-12(20)7-6-10(3)15(14)21-16(13)19/h6-7,11,21H,4-5,8-9H2,1-3H3,(H,23,24).
What are the key properties of 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid?
8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid has a molecular weight of 408.29 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid is sourced from PubChem (CID 91572118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).