(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid

C19H17ClN4O4 — CID 155788297

IUPAC(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCc4ccc(Cl)cc43)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C19H17ClN4O4/c20-12-2-1-11-4-6-23(14(11)9-12)19(28)24-16(18(26)27)13(17(24)25)7-10-3-5-22-15(21)8-10/h1-3,5,8-9,13,16H,4,6-7H2,(H2,21,22)(H,26,27)/t13-,16+/m1/s1
InChIKeyISPHXUZWCFTOIY-CJNGLKHVSA-N
MW400.82 g/mol
LogP1.95
Rot. Bonds3

About (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid

(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid (PubChem CID 155788297) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
PubChem CID155788297
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid
SMILESNc1cc(C[C@H]2C(=O)N(C(=O)N3CCc4ccc(Cl)cc43)[C@@H]2C(=O)O)ccn1
InChIInChI=1S/C19H17ClN4O4/c20-12-2-1-11-4-6-23(14(11)9-12)19(28)24-16(18(26)27)13(17(24)25)7-10-3-5-22-15(21)8-10/h1-3,5,8-9,13,16H,4,6-7H2,(H2,21,22)(H,26,27)/t13-,16+/m1/s1
InChIKeyISPHXUZWCFTOIY-CJNGLKHVSA-N
XLogP1.95
TPSA116.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The IUPAC name of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid (CID 155788297) is (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The canonical SMILES for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid is Nc1cc(C[C@H]2C(=O)N(C(=O)N3CCc4ccc(Cl)cc43)[C@@H]2C(=O)O)ccn1.
What is the InChIKey of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
The InChIKey is ISPHXUZWCFTOIY-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-12-2-1-11-4-6-23(14(11)9-12)19(28)24-16(18(26)27)13(17(24)25)7-10-3-5-22-15(21)8-10/h1-3,5,8-9,13,16H,4,6-7H2,(H2,21,22)(H,26,27)/t13-,16+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid?
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid has a molecular weight of 400.82 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(6-chloro-2,3-dihydroindole-1-carbonyl)-4-oxoazetidine-2-carboxylic acid is sourced from PubChem (CID 155788297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).