[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone

C27H31ClN2O3 — CID 58967637

IUPAC[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC(Oc4ccccc4Cl)CC3)c12
InChIInChI=1S/C27H31ClN2O3/c1-32-25-9-4-6-21-22(27(31)19-10-11-19)18-30(26(21)25)15-5-14-29-16-12-20(13-17-29)33-24-8-3-2-7-23(24)28/h2-4,6-9,18-20H,5,10-17H2,1H3
InChIKeyJASJCAXDPKSESJ-UHFFFAOYSA-N
MW467.01 g/mol
LogP5.83
Rot. Bonds9

About [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone

[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone (PubChem CID 58967637) has the molecular formula C27H31ClN2O3 and a molecular weight of 467.01 g/mol. Its IUPAC name is [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
PubChem CID58967637
Molecular FormulaC27H31ClN2O3
Molecular Weight467.01 g/mol
Exact Mass466.20
IUPAC Name[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
SMILESCOc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC(Oc4ccccc4Cl)CC3)c12
InChIInChI=1S/C27H31ClN2O3/c1-32-25-9-4-6-21-22(27(31)19-10-11-19)18-30(26(21)25)15-5-14-29-16-12-20(13-17-29)33-24-8-3-2-7-23(24)28/h2-4,6-9,18-20H,5,10-17H2,1H3
InChIKeyJASJCAXDPKSESJ-UHFFFAOYSA-N
XLogP5.83
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.01
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The IUPAC name of [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone (CID 58967637) is [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone.
What is the SMILES notation for [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The canonical SMILES for [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone is COc1cccc2c(C(=O)C3CC3)cn(CCCN3CCC(Oc4ccccc4Cl)CC3)c12.
What is the InChIKey of [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
The InChIKey is JASJCAXDPKSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3/c1-32-25-9-4-6-21-22(27(31)19-10-11-19)18-30(26(21)25)15-5-14-29-16-12-20(13-17-29)33-24-8-3-2-7-23(24)28/h2-4,6-9,18-20H,5,10-17H2,1H3.
What are the key properties of [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone?
[1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone has a molecular weight of 467.01 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(2-chlorophenoxy)piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone is sourced from PubChem (CID 58967637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).