(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone

C28H31N3O3 — CID 156829628

IUPAC(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(N)C2)cc2oc(-c3cc4ccccc4n3CC3CC3)c(C)c12
InChIInChI=1S/C28H31N3O3/c1-17-26-24(33-2)13-20(28(32)30-11-5-7-21(29)16-30)14-25(26)34-27(17)23-12-19-6-3-4-8-22(19)31(23)15-18-9-10-18/h3-4,6,8,12-14,18,21H,5,7,9-11,15-16,29H2,1-2H3
InChIKeyZLMKWDQYSWAWDZ-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.34
Rot. Bonds5

About (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone

(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone (PubChem CID 156829628) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
PubChem CID156829628
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(N)C2)cc2oc(-c3cc4ccccc4n3CC3CC3)c(C)c12
InChIInChI=1S/C28H31N3O3/c1-17-26-24(33-2)13-20(28(32)30-11-5-7-21(29)16-30)14-25(26)34-27(17)23-12-19-6-3-4-8-22(19)31(23)15-18-9-10-18/h3-4,6,8,12-14,18,21H,5,7,9-11,15-16,29H2,1-2H3
InChIKeyZLMKWDQYSWAWDZ-UHFFFAOYSA-N
XLogP5.34
TPSA73.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone
CID 166709591
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(3-methoxypropyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122703123
[2-[6-bromo-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 166720356
[2-[6-cyclopropyl-1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]-(7-methyl-2-azabicyclo[2.2.1]heptan-2-yl)methanone
CID 156829125
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
1-[3-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methylpyrazolo[1,5-a]pyridin-2-yl]-1-(cyclopropylmethyl)indol-7-yl]azetidin-1-yl]ethanone
CID 166709749
1-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzofuran-6-yl]ethanone
CID 174067675
[(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid
CID 166709551
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017508
[(8R)-6-azatricyclo[3.2.1.03,8]octan-6-yl]-[2-[1-(cyclopropylmethyl)-6-(4-ethoxypiperidin-1-yl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
CID 156829065

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone (CID 156829628) is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone is COc1cc(C(=O)N2CCCC(N)C2)cc2oc(-c3cc4ccccc4n3CC3CC3)c(C)c12.
What is the InChIKey of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?
The InChIKey is ZLMKWDQYSWAWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-17-26-24(33-2)13-20(28(32)30-11-5-7-21(29)16-30)14-25(26)34-27(17)23-12-19-6-3-4-8-22(19)31(23)15-18-9-10-18/h3-4,6,8,12-14,18,21H,5,7,9-11,15-16,29H2,1-2H3.
What are the key properties of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone?
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone has a molecular weight of 457.57 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone is sourced from PubChem (CID 156829628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).