(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C19H21BrN2O3 — CID 166377911

IUPAC(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3[C@H](C(=O)O)C[C@@H]4CCCC[C@@H]43)[nH]c12
InChIInChI=1S/C19H21BrN2O3/c1-10-6-13(20)7-12-8-14(21-17(10)12)18(23)22-15-5-3-2-4-11(15)9-16(22)19(24)25/h6-8,11,15-16,21H,2-5,9H2,1H3,(H,24,25)/t11-,15-,16-/m0/s1
InChIKeyIAZDVQPZRBWINW-UVBJJODRSA-N
MW405.29 g/mol
LogP4.10
Rot. Bonds2

About (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 166377911) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID166377911
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCc1cc(Br)cc2cc(C(=O)N3[C@H](C(=O)O)C[C@@H]4CCCC[C@@H]43)[nH]c12
InChIInChI=1S/C19H21BrN2O3/c1-10-6-13(20)7-12-8-14(21-17(10)12)18(23)22-15-5-3-2-4-11(15)9-16(22)19(24)25/h6-8,11,15-16,21H,2-5,9H2,1H3,(H,24,25)/t11-,15-,16-/m0/s1
InChIKeyIAZDVQPZRBWINW-UVBJJODRSA-N
XLogP4.10
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 166377911) is (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cc1cc(Br)cc2cc(C(=O)N3[C@H](C(=O)O)C[C@@H]4CCCC[C@@H]43)[nH]c12.
What is the InChIKey of (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is IAZDVQPZRBWINW-UVBJJODRSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-10-6-13(20)7-12-8-14(21-17(10)12)18(23)22-15-5-3-2-4-11(15)9-16(22)19(24)25/h6-8,11,15-16,21H,2-5,9H2,1H3,(H,24,25)/t11-,15-,16-/m0/s1.
What are the key properties of (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 405.29 g/mol, XLogP of 4.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-1-(5-bromo-7-methyl-1H-indole-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 166377911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).