[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone

C35H37N3O2 — CID 118666898

IUPAC[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc2cc(CCN3CCN(C(=O)c4ccc(Cc5ccc6[nH]c(C)c(C)c6c5)cc4)CC3)ccc2c1
InChIInChI=1S/C35H37N3O2/c1-24-25(2)36-34-13-7-28(22-33(24)34)20-26-4-8-29(9-5-26)35(39)38-18-16-37(17-19-38)15-14-27-6-10-31-23-32(40-3)12-11-30(31)21-27/h4-13,21-23,36H,14-20H2,1-3H3
InChIKeyBFAYXLAYHBAVBZ-UHFFFAOYSA-N
MW531.70 g/mol
LogP6.54
Rot. Bonds7

About [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone

[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone (PubChem CID 118666898) has the molecular formula C35H37N3O2 and a molecular weight of 531.70 g/mol. Its IUPAC name is [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
PubChem CID118666898
Molecular FormulaC35H37N3O2
Molecular Weight531.70 g/mol
Exact Mass531.29
IUPAC Name[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
SMILESCOc1ccc2cc(CCN3CCN(C(=O)c4ccc(Cc5ccc6[nH]c(C)c(C)c6c5)cc4)CC3)ccc2c1
InChIInChI=1S/C35H37N3O2/c1-24-25(2)36-34-13-7-28(22-33(24)34)20-26-4-8-29(9-5-26)35(39)38-18-16-37(17-19-38)15-14-27-6-10-31-23-32(40-3)12-11-30(31)21-27/h4-13,21-23,36H,14-20H2,1-3H3
InChIKeyBFAYXLAYHBAVBZ-UHFFFAOYSA-N
XLogP6.54
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]methanone
CID 118666781
[4-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone
CID 118666831
(E)-3-(5-methoxy-2-methyl-1H-indol-3-yl)-1-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]prop-2-en-1-one
CID 129187000
[4-[2-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-(5-methoxy-2-methyl-1H-indol-3-yl)methanone
CID 129186980
(4-aminophenyl)-[4-[2-(4-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 118666758
[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-phenylmethanone
CID 110602055
(2,3-dimethyl-1H-indol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31282088
[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113074511
(4-methoxyphenyl)-[4-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]piperazin-1-yl]methanone
CID 171914202
[3-[[2,3-dimethyl-1-[3-(4-methylpiperazin-1-yl)propyl]indol-5-yl]methyl]phenyl]-[4-[2-(7-methoxynaphthalen-1-yl)ethyl]piperazin-1-yl]methanone
CID 118666773
(E)-1-[4-[2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-3-(2-methyl-1H-indol-3-yl)prop-2-en-1-one
CID 129186939
(4-methoxyphenyl)-[4-(3-phenylpropyl)piperazin-1-yl]methanone
CID 828823

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone (CID 118666898) is [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone is COc1ccc2cc(CCN3CCN(C(=O)c4ccc(Cc5ccc6[nH]c(C)c(C)c6c5)cc4)CC3)ccc2c1.
What is the InChIKey of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone?
The InChIKey is BFAYXLAYHBAVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O2/c1-24-25(2)36-34-13-7-28(22-33(24)34)20-26-4-8-29(9-5-26)35(39)38-18-16-37(17-19-38)15-14-27-6-10-31-23-32(40-3)12-11-30(31)21-27/h4-13,21-23,36H,14-20H2,1-3H3.
What are the key properties of [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone?
[4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone has a molecular weight of 531.70 g/mol, XLogP of 6.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethyl-1H-indol-5-yl)methyl]phenyl]-[4-[2-(6-methoxynaphthalen-2-yl)ethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 118666898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).