2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide

C28H33ClN4O2 — CID 50816974

IUPAC2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESO=C(CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C28H33ClN4O2/c29-24-6-7-25-23(17-24)18-26(31-25)28(35)33-14-8-20(9-15-33)16-27(34)30-11-3-12-32-13-10-21-4-1-2-5-22(21)19-32/h1-2,4-7,17-18,20,31H,3,8-16,19H2,(H,30,34)
InChIKeyGKSMRCHMIAZBGT-UHFFFAOYSA-N
MW493.05 g/mol
LogP4.63
Rot. Bonds7

About 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide

2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (PubChem CID 50816974) has the molecular formula C28H33ClN4O2 and a molecular weight of 493.05 g/mol. Its IUPAC name is 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
PubChem CID50816974
Molecular FormulaC28H33ClN4O2
Molecular Weight493.05 g/mol
Exact Mass492.23
IUPAC Name2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
SMILESO=C(CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)NCCCN1CCc2ccccc2C1
InChIInChI=1S/C28H33ClN4O2/c29-24-6-7-25-23(17-24)18-26(31-25)28(35)33-14-8-20(9-15-33)16-27(34)30-11-3-12-32-13-10-21-4-1-2-5-22(21)19-32/h1-2,4-7,17-18,20,31H,3,8-16,19H2,(H,30,34)
InChIKeyGKSMRCHMIAZBGT-UHFFFAOYSA-N
XLogP4.63
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.05
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 50816947
2-[1-(cyclohexanecarbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 50768066
(2R)-N-[3-(azepan-1-yl)propyl]-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 94089259
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[2-(4-methylpiperazin-1-yl)ethyl]propanamide
CID 92879920
2-(cyclopropylmethylamino)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 119851340
N-[3-(1,3-dihydroisoindol-2-yl)propyl]-2-(1-ethylpiperidin-4-yl)acetamide
CID 72894922
(2R)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 93077025
(5-chloro-1H-indol-2-yl)-pyrrolidin-1-ylmethanone
CID 3661150
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-methoxypropyl)propanamide
CID 93077018
(2S)-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-[(2R)-2-methylpiperidin-1-yl]propyl]propanamide
CID 93061049
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The IUPAC name of 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide (CID 50816974) is 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide.
What is the SMILES notation for 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The canonical SMILES for 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is O=C(CC1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1)NCCCN1CCc2ccccc2C1.
What is the InChIKey of 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
The InChIKey is GKSMRCHMIAZBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN4O2/c29-24-6-7-25-23(17-24)18-26(31-25)28(35)33-14-8-20(9-15-33)16-27(34)30-11-3-12-32-13-10-21-4-1-2-5-22(21)19-32/h1-2,4-7,17-18,20,31H,3,8-16,19H2,(H,30,34).
What are the key properties of 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide?
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide has a molecular weight of 493.05 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide is sourced from PubChem (CID 50816974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).