1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

C33H35N5O2 — CID 135151472

IUPAC1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CC4CC4)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H35N5O2/c1-21-27(28-16-26(40-2)11-12-29(28)35-21)17-32(39)38-14-13-37(19-22-7-8-22)20-31(38)33-34-18-30(36-33)25-10-9-23-5-3-4-6-24(23)15-25/h3-6,9-12,15-16,18,22,31,35H,7-8,13-14,17,19-20H2,1-2H3,(H,34,36)
InChIKeyHLYQLULJMOALMM-UHFFFAOYSA-N
MW533.68 g/mol
LogP5.87
Rot. Bonds7

About 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone

1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (PubChem CID 135151472) has the molecular formula C33H35N5O2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
PubChem CID135151472
Molecular FormulaC33H35N5O2
Molecular Weight533.68 g/mol
Exact Mass533.28
IUPAC Name1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone
SMILESCOc1ccc2[nH]c(C)c(CC(=O)N3CCN(CC4CC4)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1
InChIInChI=1S/C33H35N5O2/c1-21-27(28-16-26(40-2)11-12-29(28)35-21)17-32(39)38-14-13-37(19-22-7-8-22)20-31(38)33-34-18-30(36-33)25-10-9-23-5-3-4-6-24(23)15-25/h3-6,9-12,15-16,18,22,31,35H,7-8,13-14,17,19-20H2,1-2H3,(H,34,36)
InChIKeyHLYQLULJMOALMM-UHFFFAOYSA-N
XLogP5.87
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone (CID 135151472) is 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is COc1ccc2[nH]c(C)c(CC(=O)N3CCN(CC4CC4)CC3c3ncc(-c4ccc5ccccc5c4)[nH]3)c2c1.
What is the InChIKey of 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
The InChIKey is HLYQLULJMOALMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2/c1-21-27(28-16-26(40-2)11-12-29(28)35-21)17-32(39)38-14-13-37(19-22-7-8-22)20-31(38)33-34-18-30(36-33)25-10-9-23-5-3-4-6-24(23)15-25/h3-6,9-12,15-16,18,22,31,35H,7-8,13-14,17,19-20H2,1-2H3,(H,34,36).
What are the key properties of 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone?
1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone has a molecular weight of 533.68 g/mol, XLogP of 5.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethyl)-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-(5-methoxy-2-methyl-1H-indol-3-yl)ethanone is sourced from PubChem (CID 135151472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).