(5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone

C18H19ClN2O3 — CID 89027816

IUPAC(5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone
SMILESC#CC(C)(O)CO[C@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C18H19ClN2O3/c1-3-18(2,23)11-24-14-6-7-21(10-14)17(22)16-9-12-8-13(19)4-5-15(12)20-16/h1,4-5,8-9,14,20,23H,6-7,10-11H2,2H3/t14-,18?/m0/s1
InChIKeyZHMAYJGCOOWWAJ-PIVQAISJSA-N
MW346.81 g/mol
LogP2.44
Rot. Bonds4

About (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone

(5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone (PubChem CID 89027816) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone
PubChem CID89027816
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name(5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone
SMILESC#CC(C)(O)CO[C@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1
InChIInChI=1S/C18H19ClN2O3/c1-3-18(2,23)11-24-14-6-7-21(10-14)17(22)16-9-12-8-13(19)4-5-15(12)20-16/h1,4-5,8-9,14,20,23H,6-7,10-11H2,2H3/t14-,18?/m0/s1
InChIKeyZHMAYJGCOOWWAJ-PIVQAISJSA-N
XLogP2.44
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 33367407
(5-chloro-1H-indol-2-yl)-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methanone
CID 122421163
(5-chloro-1H-indol-2-yl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 134034136
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-1H-indol-2-yl)methanone
CID 58646827
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]propanamide
CID 93077045
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[(3R)-3-pyrrolidin-1-ylbutyl]propanamide
CID 93077047
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 93077007
(6-chloro-1H-indol-2-yl)-(3-hydroxypiperidin-1-yl)methanone
CID 110888104
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide
CID 93077018
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-1-(4-propylpiperazin-1-yl)propan-1-one
CID 46376388
(5-chloro-1H-indol-2-yl)-[(4S,5S)-4-hydroxy-5-(3-methoxyphenoxy)azepan-1-yl]methanone
CID 110164573

Frequently Asked Questions

What is the IUPAC name of (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone?
The IUPAC name of (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone (CID 89027816) is (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone?
The canonical SMILES for (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone is C#CC(C)(O)CO[C@H]1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)C1.
What is the InChIKey of (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone?
The InChIKey is ZHMAYJGCOOWWAJ-PIVQAISJSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-3-18(2,23)11-24-14-6-7-21(10-14)17(22)16-9-12-8-13(19)4-5-15(12)20-16/h1,4-5,8-9,14,20,23H,6-7,10-11H2,2H3/t14-,18?/m0/s1.
What are the key properties of (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone?
(5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone has a molecular weight of 346.81 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-1H-indol-2-yl)-[(3S)-3-(2-hydroxy-2-methylbut-3-ynoxy)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 89027816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).