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

C29H33N3O2S — CID 166709557

IUPAC(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone
SMILESCc1c(-c2cc3ccccc3n2CC2CC2)sc2cc(C(=O)N3CCCC(N)C3)cc(CCO)c12
InChIInChI=1S/C29H33N3O2S/c1-18-27-21(10-12-33)13-22(29(34)31-11-4-6-23(30)17-31)15-26(27)35-28(18)25-14-20-5-2-3-7-24(20)32(25)16-19-8-9-19/h2-3,5,7,13-15,19,23,33H,4,6,8-12,16-17,30H2,1H3
InChIKeyURPCKBJLBWWJPQ-UHFFFAOYSA-N
MW487.67 g/mol
LogP5.34
Rot. Bonds6

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

(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone (PubChem CID 166709557) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone
PubChem CID166709557
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Name(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone
SMILESCc1c(-c2cc3ccccc3n2CC2CC2)sc2cc(C(=O)N3CCCC(N)C3)cc(CCO)c12
InChIInChI=1S/C29H33N3O2S/c1-18-27-21(10-12-33)13-22(29(34)31-11-4-6-23(30)17-31)15-26(27)35-28(18)25-14-20-5-2-3-7-24(20)32(25)16-19-8-9-19/h2-3,5,7,13-15,19,23,33H,4,6,8-12,16-17,30H2,1H3
InChIKeyURPCKBJLBWWJPQ-UHFFFAOYSA-N
XLogP5.34
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone (CID 166709557) is (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone is Cc1c(-c2cc3ccccc3n2CC2CC2)sc2cc(C(=O)N3CCCC(N)C3)cc(CCO)c12.
What is the InChIKey of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone?
The InChIKey is URPCKBJLBWWJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c1-18-27-21(10-12-33)13-22(29(34)31-11-4-6-23(30)17-31)15-26(27)35-28(18)25-14-20-5-2-3-7-24(20)32(25)16-19-8-9-19/h2-3,5,7,13-15,19,23,33H,4,6,8-12,16-17,30H2,1H3.
What are the key properties of (3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone?
(3-aminopiperidin-1-yl)-[2-[1-(cyclopropylmethyl)indol-2-yl]-4-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone has a molecular weight of 487.67 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 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-(2-hydroxyethyl)-3-methyl-1-benzothiophen-6-yl]methanone is sourced from PubChem (CID 166709557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).