(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid

C21H26N2O5 — CID 163333459

IUPAC(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccc2[nH]c(C)c(C)c2c1.O=CO
InChIInChI=1S/C20H24N2O3.CH2O2/c1-4-20(19(24)25)10-14-6-8-17(20)22(14)18(23)13-5-7-16-15(9-13)11(2)12(3)21-16;2-1-3/h5,7,9,14,17,21H,4,6,8,10H2,1-3H3,(H,24,25);1H,(H,2,3)/t14-,17+,20+;/m0./s1
InChIKeyCQCQYJGOMWBTFA-AWMKCAHASA-N
MW386.45 g/mol
LogP3.34
Rot. Bonds3

About (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid

(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid (PubChem CID 163333459) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid.

Molecular Properties

Compound Name(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
PubChem CID163333459
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid
SMILESCC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccc2[nH]c(C)c(C)c2c1.O=CO
InChIInChI=1S/C20H24N2O3.CH2O2/c1-4-20(19(24)25)10-14-6-8-17(20)22(14)18(23)13-5-7-16-15(9-13)11(2)12(3)21-16;2-1-3/h5,7,9,14,17,21H,4,6,8,10H2,1-3H3,(H,24,25);1H,(H,2,3)/t14-,17+,20+;/m0./s1
InChIKeyCQCQYJGOMWBTFA-AWMKCAHASA-N
XLogP3.34
TPSA110.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
The IUPAC name of (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid (CID 163333459) is (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid.
What is the SMILES notation for (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
The canonical SMILES for (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid is CC[C@@]1(C(=O)O)C[C@@H]2CC[C@H]1N2C(=O)c1ccc2[nH]c(C)c(C)c2c1.O=CO.
What is the InChIKey of (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
The InChIKey is CQCQYJGOMWBTFA-AWMKCAHASA-N. The full InChI is InChI=1S/C20H24N2O3.CH2O2/c1-4-20(19(24)25)10-14-6-8-17(20)22(14)18(23)13-5-7-16-15(9-13)11(2)12(3)21-16;2-1-3/h5,7,9,14,17,21H,4,6,8,10H2,1-3H3,(H,24,25);1H,(H,2,3)/t14-,17+,20+;/m0./s1.
What are the key properties of (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid?
(1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid has a molecular weight of 386.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-7-(2,3-dimethyl-1H-indole-5-carbonyl)-2-ethyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid;formic acid is sourced from PubChem (CID 163333459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).