[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

C31H33ClN2O2 — CID 58967616

IUPAC[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCCC(Cc4ccccc4Cl)C3)c12
InChIInChI=1S/C31H33ClN2O2/c1-36-29-16-7-14-26-27(31(35)24-11-3-2-4-12-24)22-34(30(26)29)19-9-18-33-17-8-10-23(21-33)20-25-13-5-6-15-28(25)32/h2-7,11-16,22-23H,8-10,17-21H2,1H3
InChIKeyQHQDYQNFTUJNQN-UHFFFAOYSA-N
MW501.07 g/mol
LogP6.88
Rot. Bonds9

About [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (PubChem CID 58967616) has the molecular formula C31H33ClN2O2 and a molecular weight of 501.07 g/mol. Its IUPAC name is [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
PubChem CID58967616
Molecular FormulaC31H33ClN2O2
Molecular Weight501.07 g/mol
Exact Mass500.22
IUPAC Name[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCCC(Cc4ccccc4Cl)C3)c12
InChIInChI=1S/C31H33ClN2O2/c1-36-29-16-7-14-26-27(31(35)24-11-3-2-4-12-24)22-34(30(26)29)19-9-18-33-17-8-10-23(21-33)20-25-13-5-6-15-28(25)32/h2-7,11-16,22-23H,8-10,17-21H2,1H3
InChIKeyQHQDYQNFTUJNQN-UHFFFAOYSA-N
XLogP6.88
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.07
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The IUPAC name of [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (CID 58967616) is [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCCC(Cc4ccccc4Cl)C3)c12.
What is the InChIKey of [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The InChIKey is QHQDYQNFTUJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN2O2/c1-36-29-16-7-14-26-27(31(35)24-11-3-2-4-12-24)22-34(30(26)29)19-9-18-33-17-8-10-23(21-33)20-25-13-5-6-15-28(25)32/h2-7,11-16,22-23H,8-10,17-21H2,1H3.
What are the key properties of [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
[1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone has a molecular weight of 501.07 g/mol, XLogP of 6.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[(2-chlorophenyl)methyl]piperidin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is sourced from PubChem (CID 58967616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).