(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone

C21H25ClN4O2 — CID 97279210

IUPAC(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCn1ccnc1[C@@H]1CCCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)C1
InChIInChI=1S/C21H25ClN4O2/c1-14-17-12-16(22)5-6-18(17)24-19(14)21(27)26-8-3-4-15(13-26)20-23-7-9-25(20)10-11-28-2/h5-7,9,12,15,24H,3-4,8,10-11,13H2,1-2H3/t15-/m1/s1
InChIKeyAKRVFIWXLHMBBF-OAHLLOKOSA-N
MW400.91 g/mol
LogP3.99
Rot. Bonds5

About (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone

(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 97279210) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
PubChem CID97279210
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
SMILESCOCCn1ccnc1[C@@H]1CCCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)C1
InChIInChI=1S/C21H25ClN4O2/c1-14-17-12-16(22)5-6-18(17)24-19(14)21(27)26-8-3-4-15(13-26)20-23-7-9-25(20)10-11-28-2/h5-7,9,12,15,24H,3-4,8,10-11,13H2,1-2H3/t15-/m1/s1
InChIKeyAKRVFIWXLHMBBF-OAHLLOKOSA-N
XLogP3.99
TPSA63.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-2-methylphenyl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97268879
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97280731
1H-indazol-3-yl-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97128822
[(3R)-3-(1-butylimidazol-2-yl)piperidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 97200368
6-fluoro-3-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl]-1H-quinolin-4-one
CID 97276651
(1,3-dimethylpyrazol-4-yl)-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97148152
[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 97278548
(1,7-dimethylindol-2-yl)-[(3S)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone
CID 97148687
[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(2-phenylpyrimidin-5-yl)methanone
CID 72858370
[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(1-methylindol-2-yl)methanone
CID 72915978
2-[2-[1-(4-chloro-2-methylbenzoyl)piperidin-3-yl]imidazol-1-yl]acetamide
CID 72878743
[3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]-(tetrazolo[1,5-a]pyridin-7-yl)methanone
CID 72860979

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone (CID 97279210) is (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone is COCCn1ccnc1[C@@H]1CCCN(C(=O)c2[nH]c3ccc(Cl)cc3c2C)C1.
What is the InChIKey of (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is AKRVFIWXLHMBBF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-14-17-12-16(22)5-6-18(17)24-19(14)21(27)26-8-3-4-15(13-26)20-23-7-9-25(20)10-11-28-2/h5-7,9,12,15,24H,3-4,8,10-11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone?
(5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 400.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1H-indol-2-yl)-[(3R)-3-[1-(2-methoxyethyl)imidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 97279210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).