(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

C15H17ClN2O3 — CID 72929030

IUPAC(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2[nH]c3ccccc3c2Cl)C[C@@H]1O
InChIInChI=1S/C15H17ClN2O3/c1-15(21)6-7-18(8-11(15)19)14(20)13-12(16)9-4-2-3-5-10(9)17-13/h2-5,11,17,19,21H,6-8H2,1H3/t11-,15+/m0/s1
InChIKeyNJZXURWAZQHOLT-XHDPSFHLSA-N
MW308.76 g/mol
LogP1.78
Rot. Bonds1

About (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone

(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (PubChem CID 72929030) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.76 g/mol. Its IUPAC name is (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
PubChem CID72929030
Molecular FormulaC15H17ClN2O3
Molecular Weight308.76 g/mol
Exact Mass308.09
IUPAC Name(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2[nH]c3ccccc3c2Cl)C[C@@H]1O
InChIInChI=1S/C15H17ClN2O3/c1-15(21)6-7-18(8-11(15)19)14(20)13-12(16)9-4-2-3-5-10(9)17-13/h2-5,11,17,19,21H,6-8H2,1H3/t11-,15+/m0/s1
InChIKeyNJZXURWAZQHOLT-XHDPSFHLSA-N
XLogP1.78
TPSA76.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone with MolForge

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Related Compounds

1-(3-chloro-1H-indole-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119257549
(3-chloro-1H-indol-2-yl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95607083
2-[(3R,4R)-3,4-dihydroxy-4-methylpiperidine-1-carbonyl]-3H-quinazolin-4-one
CID 137248565
(3aS,6aS)-5-(3-chloro-1H-indole-2-carbonyl)-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 162638953
(5-chloro-2-fluorophenyl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72912955
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(3-chloro-1H-indol-2-yl)methanone
CID 118763025
(3-chloro-1H-indol-2-yl)-[(3S)-3-methylmorpholin-4-yl]methanone
CID 94200597
(3-bromo-1H-indol-2-yl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111560950
(3-chloro-1H-indol-2-yl)-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 55911350
[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]methanone
CID 72936321
[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-chloro-1H-indol-2-yl)methanone
CID 94643496
2H-benzotriazol-5-yl-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone
CID 72925092

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The IUPAC name of (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone (CID 72929030) is (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is C[C@@]1(O)CCN(C(=O)c2[nH]c3ccccc3c2Cl)C[C@@H]1O.
What is the InChIKey of (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
The InChIKey is NJZXURWAZQHOLT-XHDPSFHLSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-15(21)6-7-18(8-11(15)19)14(20)13-12(16)9-4-2-3-5-10(9)17-13/h2-5,11,17,19,21H,6-8H2,1H3/t11-,15+/m0/s1.
What are the key properties of (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone?
(3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone has a molecular weight of 308.76 g/mol, XLogP of 1.78, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1H-indol-2-yl)-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]methanone is sourced from PubChem (CID 72929030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).