(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid

C18H22N2O3 — CID 122116544

IUPAC(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cc2c1C
InChIInChI=1S/C18H22N2O3/c1-10-6-7-15-14(11(10)2)9-16(19-15)17(21)20-8-4-5-13(12(20)3)18(22)23/h6-7,9,12-13,19H,4-5,8H2,1-3H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyMIXTUAKTPLGOHV-CHWSQXEVSA-N
MW314.38 g/mol
LogP3.11
Rot. Bonds2

About (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116544) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116544
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESCc1ccc2[nH]c(C(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cc2c1C
InChIInChI=1S/C18H22N2O3/c1-10-6-7-15-14(11(10)2)9-16(19-15)17(21)20-8-4-5-13(12(20)3)18(22)23/h6-7,9,12-13,19H,4-5,8H2,1-3H3,(H,22,23)/t12-,13-/m1/s1
InChIKeyMIXTUAKTPLGOHV-CHWSQXEVSA-N
XLogP3.11
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dimethyl-1H-indole-2-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122117522
(2R,3R)-2-methyl-1-(1-oxo-2H-isoquinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115003
(2S,3S)-1-(4-methoxy-3,5-dimethylbenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116519
(2R,3R)-2-methyl-1-(3-methylbenzoyl)piperidine-3-carboxylic acid
CID 122114653
(2R,3R)-1-(1H-indole-6-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116493
4,5-dimethyl-N-(2-methylcyclopentyl)-1H-indole-2-carboxamide
CID 86963857
(2R,3R)-2-methyl-1-(2-oxo-1H-quinoline-3-carbonyl)piperidine-3-carboxylic acid
CID 122115205
(5-amino-1H-indol-2-yl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 63118334
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
(2R,3R)-1-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122114768
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
(2-cyclobutylpyrrolidin-1-yl)-(4,6-dimethyl-1H-indol-2-yl)methanone
CID 91642214

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid (CID 122116544) is (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid is Cc1ccc2[nH]c(C(=O)N3CCC[C@@H](C(=O)O)[C@H]3C)cc2c1C.
What is the InChIKey of (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is MIXTUAKTPLGOHV-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-10-6-7-15-14(11(10)2)9-16(19-15)17(21)20-8-4-5-13(12(20)3)18(22)23/h6-7,9,12-13,19H,4-5,8H2,1-3H3,(H,22,23)/t12-,13-/m1/s1.
What are the key properties of (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 314.38 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4,5-dimethyl-1H-indole-2-carbonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).