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

C29H33N3O3S — CID 166709591

IUPAC(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(N)C2)cc2sc(-c3cc4ccccc4n3CC3CC3)c(CCO)c12
InChIInChI=1S/C29H33N3O3S/c1-35-25-14-20(29(34)31-11-4-6-21(30)17-31)15-26-27(25)22(10-12-33)28(36-26)24-13-19-5-2-3-7-23(19)32(24)16-18-8-9-18/h2-3,5,7,13-15,18,21,33H,4,6,8-12,16-17,30H2,1H3
InChIKeyVFDNBOXXJNKPFW-UHFFFAOYSA-N
MW503.67 g/mol
LogP5.04
Rot. Bonds7

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

(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone (PubChem CID 166709591) has the molecular formula C29H33N3O3S and a molecular weight of 503.67 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone
PubChem CID166709591
Molecular FormulaC29H33N3O3S
Molecular Weight503.67 g/mol
Exact Mass503.22
IUPAC Name(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC(N)C2)cc2sc(-c3cc4ccccc4n3CC3CC3)c(CCO)c12
InChIInChI=1S/C29H33N3O3S/c1-35-25-14-20(29(34)31-11-4-6-21(30)17-31)15-26-27(25)22(10-12-33)28(36-26)24-13-19-5-2-3-7-23(19)32(24)16-18-8-9-18/h2-3,5,7,13-15,18,21,33H,4,6,8-12,16-17,30H2,1H3
InChIKeyVFDNBOXXJNKPFW-UHFFFAOYSA-N
XLogP5.04
TPSA80.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3R)-1-[3-(2-azidoethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamic acid
CID 166709551
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-methoxy-3-methyl-1-benzofuran-6-yl]methanone
CID 156829628
[(3R)-3-aminopiperidin-1-yl]-[2-[1-(2-hydroxyethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
CID 122703159
tert-butyl N-[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(hydroxymethyl)-3-methyl-1-benzothiophene-6-carbonyl]piperidin-3-yl]carbamate
CID 175355120
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(2-methoxyethyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122702856
5-[2-[6-(3-aminopiperidine-1-carbonyl)-4-methoxy-3-methyl-1-benzothiophen-2-yl]-1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-6-yl]-2,3-dihydroisoindol-1-one
CID 166720485
[1-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122703116
[(3R)-3-aminopiperidin-1-yl]-[7-methoxy-2-[1-(3-methoxypropyl)indol-2-yl]-1-methylbenzimidazol-5-yl]methanone
CID 122703123
[(3R,5R)-3-amino-5-fluoropiperidin-1-yl]-[1-(cyclopropylmethyl)-2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxybenzimidazol-5-yl]methanone
CID 166017508
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-(2-methylsulfonylethyl)benzimidazol-5-yl]methanone
CID 166764349
[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-methylindol-2-yl]-4-methoxy-3-methyl-1-benzothiophen-6-yl]methanone
CID 156829870
[1-[7-methoxy-1-methyl-2-[1-(oxan-4-ylmethyl)indol-2-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
CID 175109884

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone (CID 166709591) is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone is COc1cc(C(=O)N2CCCC(N)C2)cc2sc(-c3cc4ccccc4n3CC3CC3)c(CCO)c12.
What is the InChIKey of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone?
The InChIKey is VFDNBOXXJNKPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3S/c1-35-25-14-20(29(34)31-11-4-6-21(30)17-31)15-26-27(25)22(10-12-33)28(36-26)24-13-19-5-2-3-7-23(19)32(24)16-18-8-9-18/h2-3,5,7,13-15,18,21,33H,4,6,8-12,16-17,30H2,1H3.
What are the key properties of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone?
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone has a molecular weight of 503.67 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-3-(2-hydroxyethyl)-4-methoxy-1-benzothiophen-6-yl]methanone is sourced from PubChem (CID 166709591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).