[1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

C29H30ClN3O3 — CID 58968527

IUPAC[1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCN(Oc4cccc(Cl)c4)CC3)c12
InChIInChI=1S/C29H30ClN3O3/c1-35-27-13-6-12-25-26(29(34)22-8-3-2-4-9-22)21-32(28(25)27)15-7-14-31-16-18-33(19-17-31)36-24-11-5-10-23(30)20-24/h2-6,8-13,20-21H,7,14-19H2,1H3
InChIKeyVAXXKLPBPSOTCZ-UHFFFAOYSA-N
MW504.03 g/mol
LogP5.54
Rot. Bonds9

About [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone

[1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (PubChem CID 58968527) has the molecular formula C29H30ClN3O3 and a molecular weight of 504.03 g/mol. Its IUPAC name is [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
PubChem CID58968527
Molecular FormulaC29H30ClN3O3
Molecular Weight504.03 g/mol
Exact Mass503.20
IUPAC Name[1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
SMILESCOc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCN(Oc4cccc(Cl)c4)CC3)c12
InChIInChI=1S/C29H30ClN3O3/c1-35-27-13-6-12-25-26(29(34)22-8-3-2-4-9-22)21-32(28(25)27)15-7-14-31-16-18-33(19-17-31)36-24-11-5-10-23(30)20-24/h2-6,8-13,20-21H,7,14-19H2,1H3
InChIKeyVAXXKLPBPSOTCZ-UHFFFAOYSA-N
XLogP5.54
TPSA46.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.03
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[3-[4-(2-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;oxalic acid
CID 161294384
1-[3-[4-(3-chlorophenoxy)piperidin-1-yl]propyl]-N-[(3-chlorophenyl)methyl]-7-methoxyindole-3-carboxamide
CID 58968192
1-[1-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone
CID 58968072
[1-[3-[(1R,5S)-3-(cyclopropylmethoxy)-8-azabicyclo[3.2.1]octan-8-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone
CID 58968577
7-methoxy-N-[(2-methylphenyl)methyl]-1-[3-[4-(2-phenoxyethyl)-1,4-diazepan-1-yl]propyl]indole-3-carboxamide
CID 58968285
[1-[3-(4-butylpiperidin-1-yl)propyl]-7-methoxyindol-3-yl]-cyclopropylmethanone
CID 58967725
N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[4-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indole-3-carboxamide
CID 58968068
8-[3-(3-acetyl-7-methoxyindol-1-yl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 58968079
N-[(3-chlorophenyl)methyl]-7-methoxy-1-[3-[(1R,5S)-3-(2-phenylethyl)-8-azabicyclo[3.2.1]octan-8-yl]propyl]indole-3-carboxamide
CID 58967586
(1-benzyl-7-methoxyindol-3-yl)-(4-ethylpiperazin-1-yl)methanone
CID 59016065
1-[1-[3-[4-(3-chlorophenoxy)piperidin-1-yl]-2-methylpropyl]-7-methoxyindol-3-yl]ethanone;1-[1-[3-[4-(3-chlorophenoxy)piperidin-1-yl]propyl]-7-ethylindol-3-yl]ethanone;1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methoxyindol-3-yl]ethanone;1-[1-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propyl]-7-methylindol-3-yl]ethanone
CID 160895395
cyclopropyl-[7-methoxy-1-[3-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propyl]indol-3-yl]methanone
CID 58968379

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The IUPAC name of [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone (CID 58968527) is [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The canonical SMILES for [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is COc1cccc2c(C(=O)c3ccccc3)cn(CCCN3CCN(Oc4cccc(Cl)c4)CC3)c12.
What is the InChIKey of [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
The InChIKey is VAXXKLPBPSOTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O3/c1-35-27-13-6-12-25-26(29(34)22-8-3-2-4-9-22)21-32(28(25)27)15-7-14-31-16-18-33(19-17-31)36-24-11-5-10-23(30)20-24/h2-6,8-13,20-21H,7,14-19H2,1H3.
What are the key properties of [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone?
[1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone has a molecular weight of 504.03 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-(3-chlorophenoxy)piperazin-1-yl]propyl]-7-methoxyindol-3-yl]-phenylmethanone is sourced from PubChem (CID 58968527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).