1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one

C33H35N3O3 — CID 58968233

IUPAC1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC(N4C(=O)Cc5ccccc54)CC3)c12
InChIInChI=1S/C33H35N3O3/c1-39-31-14-7-12-27-28(30(37)21-24-9-3-2-4-10-24)23-35(33(27)31)18-8-17-34-19-15-26(16-20-34)36-29-13-6-5-11-25(29)22-32(36)38/h2-7,9-14,23,26H,8,15-22H2,1H3
InChIKeyQVVXOWPNYWASMS-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.52
Rot. Bonds9

About 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one

1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one (PubChem CID 58968233) has the molecular formula C33H35N3O3 and a molecular weight of 521.66 g/mol. Its IUPAC name is 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one.

Molecular Properties

Compound Name1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one
PubChem CID58968233
Molecular FormulaC33H35N3O3
Molecular Weight521.66 g/mol
Exact Mass521.27
IUPAC Name1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one
SMILESCOc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC(N4C(=O)Cc5ccccc54)CC3)c12
InChIInChI=1S/C33H35N3O3/c1-39-31-14-7-12-27-28(30(37)21-24-9-3-2-4-10-24)23-35(33(27)31)18-8-17-34-19-15-26(16-20-34)36-29-13-6-5-11-25(29)22-32(36)38/h2-7,9-14,23,26H,8,15-22H2,1H3
InChIKeyQVVXOWPNYWASMS-UHFFFAOYSA-N
XLogP5.52
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one?
The IUPAC name of 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one (CID 58968233) is 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one.
What is the SMILES notation for 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one?
The canonical SMILES for 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one is COc1cccc2c(C(=O)Cc3ccccc3)cn(CCCN3CCC(N4C(=O)Cc5ccccc54)CC3)c12.
What is the InChIKey of 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one?
The InChIKey is QVVXOWPNYWASMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O3/c1-39-31-14-7-12-27-28(30(37)21-24-9-3-2-4-10-24)23-35(33(27)31)18-8-17-34-19-15-26(16-20-34)36-29-13-6-5-11-25(29)22-32(36)38/h2-7,9-14,23,26H,8,15-22H2,1H3.
What are the key properties of 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one?
1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one has a molecular weight of 521.66 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[7-methoxy-3-(2-phenylacetyl)indol-1-yl]propyl]piperidin-4-yl]-3H-indol-2-one is sourced from PubChem (CID 58968233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).