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[(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone

C35H44N4O3 — CID 156829739

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
SMILESCCC1CN(C(=O)c2ccc3c(C)c(-c4cc5ccc(N6CCC(OC)CC6)cc5n4CC4CC4)oc3c2)C(C)[C@@H]1N
InChIInChI=1S/C35H44N4O3/c1-5-24-20-38(22(3)33(24)36)35(40)26-9-11-29-21(2)34(42-32(29)17-26)31-16-25-8-10-27(37-14-12-28(41-4)13-15-37)18-30(25)39(31)19-23-6-7-23/h8-11,16-18,22-24,28,33H,5-7,12-15,19-20,36H2,1-4H3/t22?,24?,33-/m0/s1
InChIKeyWXDAUVRPKFCXQN-CFXMIPBISA-N
MW568.76 g/mol
LogP6.59
Rot. Bonds7

About [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone

[(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone (PubChem CID 156829739) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
PubChem CID156829739
Molecular FormulaC35H44N4O3
Molecular Weight568.76 g/mol
Exact Mass568.34
IUPAC Name[(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone
SMILESCCC1CN(C(=O)c2ccc3c(C)c(-c4cc5ccc(N6CCC(OC)CC6)cc5n4CC4CC4)oc3c2)C(C)[C@@H]1N
InChIInChI=1S/C35H44N4O3/c1-5-24-20-38(22(3)33(24)36)35(40)26-9-11-29-21(2)34(42-32(29)17-26)31-16-25-8-10-27(37-14-12-28(41-4)13-15-37)18-30(25)39(31)19-23-6-7-23/h8-11,16-18,22-24,28,33H,5-7,12-15,19-20,36H2,1-4H3/t22?,24?,33-/m0/s1
InChIKeyWXDAUVRPKFCXQN-CFXMIPBISA-N
XLogP6.59
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
The IUPAC name of [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone (CID 156829739) is [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone.
What is the SMILES notation for [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
The canonical SMILES for [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone is CCC1CN(C(=O)c2ccc3c(C)c(-c4cc5ccc(N6CCC(OC)CC6)cc5n4CC4CC4)oc3c2)C(C)[C@@H]1N.
What is the InChIKey of [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
The InChIKey is WXDAUVRPKFCXQN-CFXMIPBISA-N. The full InChI is InChI=1S/C35H44N4O3/c1-5-24-20-38(22(3)33(24)36)35(40)26-9-11-29-21(2)34(42-32(29)17-26)31-16-25-8-10-27(37-14-12-28(41-4)13-15-37)18-30(25)39(31)19-23-6-7-23/h8-11,16-18,22-24,28,33H,5-7,12-15,19-20,36H2,1-4H3/t22?,24?,33-/m0/s1.
What are the key properties of [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone?
[(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone has a molecular weight of 568.76 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-amino-4-ethyl-2-methylpyrrolidin-1-yl]-[2-[1-(cyclopropylmethyl)-6-(4-methoxypiperidin-1-yl)indol-2-yl]-3-methyl-1-benzofuran-6-yl]methanone is sourced from PubChem (CID 156829739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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