(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid

C17H20N2O4 — CID 133134961

IUPAC(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
SMILESCc1[nH]c2c(C(=O)N3CC[C@@H](O)C[C@H]3C(=O)O)cccc2c1C
InChIInChI=1S/C17H20N2O4/c1-9-10(2)18-15-12(9)4-3-5-13(15)16(21)19-7-6-11(20)8-14(19)17(22)23/h3-5,11,14,18,20H,6-8H2,1-2H3,(H,22,23)/t11-,14+/m1/s1
InChIKeyLATDORDICNZMGO-RISCZKNCSA-N
MW316.36 g/mol
LogP1.83
Rot. Bonds2

About (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid

(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid (PubChem CID 133134961) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
PubChem CID133134961
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid
SMILESCc1[nH]c2c(C(=O)N3CC[C@@H](O)C[C@H]3C(=O)O)cccc2c1C
InChIInChI=1S/C17H20N2O4/c1-9-10(2)18-15-12(9)4-3-5-13(15)16(21)19-7-6-11(20)8-14(19)17(22)23/h3-5,11,14,18,20H,6-8H2,1-2H3,(H,22,23)/t11-,14+/m1/s1
InChIKeyLATDORDICNZMGO-RISCZKNCSA-N
XLogP1.83
TPSA93.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
(3R,4R)-4-cyclopropyl-1-(2,3-dimethyl-1H-indole-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 120978142
(2,3-dimethyl-1H-indol-7-yl)-thiomorpholin-4-ylmethanone
CID 87019766
4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 70762552
(5S)-4-(2,3-dimethyl-1H-indole-7-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96578620
1-(3-chloro-2-methylbenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 107095823
[(3R)-3-anilinopiperidin-1-yl]-(2,3-dimethyl-1H-indol-7-yl)methanone
CID 42100234
(2,3-dimethyl-1H-indol-7-yl)-[3-(oxan-4-yl)pyrrolidin-1-yl]methanone
CID 71909803
(2,3-dimethyl-1H-indol-7-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 72848556
2,3-dimethyl-1H-indole-7-carboxylate
CID 6950947
(2R,4S)-1-(4-tert-butylbenzoyl)-4-hydroxypiperidine-2-carboxylic acid
CID 50949930
1-(2,3-dimethylbenzoyl)piperidine-2-carboxylic acid
CID 16790921

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid (CID 133134961) is (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid is Cc1[nH]c2c(C(=O)N3CC[C@@H](O)C[C@H]3C(=O)O)cccc2c1C.
What is the InChIKey of (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid?
The InChIKey is LATDORDICNZMGO-RISCZKNCSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-9-10(2)18-15-12(9)4-3-5-13(15)16(21)19-7-6-11(20)8-14(19)17(22)23/h3-5,11,14,18,20H,6-8H2,1-2H3,(H,22,23)/t11-,14+/m1/s1.
What are the key properties of (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid?
(2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(2,3-dimethyl-1H-indole-7-carbonyl)-4-hydroxypiperidine-2-carboxylic acid is sourced from PubChem (CID 133134961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).