(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid

C20H20BrN3O3 — CID 142759981

IUPAC(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
SMILESO=C([C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C(=O)O)C1)N1CCCC1
InChIInChI=1S/C20H20BrN3O3/c21-18-14-9-16-13(12-4-3-5-15(22-18)17(12)14)8-11(10-24(16)20(26)27)19(25)23-6-1-2-7-23/h3-5,8,11,16,22H,1-2,6-7,9-10H2,(H,26,27)/t11-,16-/m1/s1
InChIKeyPPTAKQOOSVMNCQ-BDJLRTHQSA-N
MW430.30 g/mol
LogP3.47
Rot. Bonds1

About (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid

(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid (PubChem CID 142759981) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid.

Molecular Properties

Compound Name(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
PubChem CID142759981
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid
SMILESO=C([C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C(=O)O)C1)N1CCCC1
InChIInChI=1S/C20H20BrN3O3/c21-18-14-9-16-13(12-4-3-5-15(22-18)17(12)14)8-11(10-24(16)20(26)27)19(25)23-6-1-2-7-23/h3-5,8,11,16,22H,1-2,6-7,9-10H2,(H,26,27)/t11-,16-/m1/s1
InChIKeyPPTAKQOOSVMNCQ-BDJLRTHQSA-N
XLogP3.47
TPSA76.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid?
The IUPAC name of (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid (CID 142759981) is (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid.
What is the SMILES notation for (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid?
The canonical SMILES for (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid is O=C([C@@H]1C=C2c3cccc4[nH]c(Br)c(c34)C[C@H]2N(C(=O)O)C1)N1CCCC1.
What is the InChIKey of (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid?
The InChIKey is PPTAKQOOSVMNCQ-BDJLRTHQSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-18-14-9-16-13(12-4-3-5-15(22-18)17(12)14)8-11(10-24(16)20(26)27)19(25)23-6-1-2-7-23/h3-5,8,11,16,22H,1-2,6-7,9-10H2,(H,26,27)/t11-,16-/m1/s1.
What are the key properties of (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid?
(6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid has a molecular weight of 430.30 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,9R)-5-bromo-9-(pyrrolidine-1-carbonyl)-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-7-carboxylic acid is sourced from PubChem (CID 142759981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).