(4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

C16H19ClN2O3 — CID 56738217

IUPAC(4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCn1c(C(=O)N2CCC(O)(CO)CC2)cc2c(Cl)cccc21
InChIInChI=1S/C16H19ClN2O3/c1-18-13-4-2-3-12(17)11(13)9-14(18)15(21)19-7-5-16(22,10-20)6-8-19/h2-4,9,20,22H,5-8,10H2,1H3
InChIKeyPXJKVIDEVQAPQQ-UHFFFAOYSA-N
MW322.79 g/mol
LogP1.79
Rot. Bonds2

About (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone

(4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (PubChem CID 56738217) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
PubChem CID56738217
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name(4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
SMILESCn1c(C(=O)N2CCC(O)(CO)CC2)cc2c(Cl)cccc21
InChIInChI=1S/C16H19ClN2O3/c1-18-13-4-2-3-12(17)11(13)9-14(18)15(21)19-7-5-16(22,10-20)6-8-19/h2-4,9,20,22H,5-8,10H2,1H3
InChIKeyPXJKVIDEVQAPQQ-UHFFFAOYSA-N
XLogP1.79
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-chloro-1-methylindole-2-carboxylate
CID 4777691
(9aR)-2-(4-chloro-1-methylindole-2-carbonyl)-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 99933934
[(3aR,6S,7aS)-6-hydroxy-3a-methoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]-(4-chloro-1-methylindol-2-yl)methanone
CID 119068074
4-chloro-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]-1-methylindole-2-carboxamide
CID 121494335
(2,3-dichlorophenyl)-[4-(1-methylindole-2-carbonyl)piperazin-1-yl]methanone
CID 55881568
4-chloro-1-(2-methoxyethyl)indole-2-carboxylic acid
CID 175352139
N-[(2,6-dichlorophenyl)methyl]-4-hydroxy-4-(hydroxymethyl)azepane-1-carboxamide
CID 131895324
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286
(1,4-dimethylindol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70735316
(7-chloro-1-methylindol-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 110849758
N-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-4-chloro-1-methylindole-2-carboxamide
CID 125338467
3-methyl-1-(1-methylindole-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256327

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone (CID 56738217) is (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is Cn1c(C(=O)N2CCC(O)(CO)CC2)cc2c(Cl)cccc21.
What is the InChIKey of (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is PXJKVIDEVQAPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-18-13-4-2-3-12(17)11(13)9-14(18)15(21)19-7-5-16(22,10-20)6-8-19/h2-4,9,20,22H,5-8,10H2,1H3.
What are the key properties of (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone?
(4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 322.79 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylindol-2-yl)-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 56738217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).