1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone

C24H24ClN5O — CID 91887608

IUPAC1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C24H24ClN5O/c25-19-8-6-17(7-9-19)22-15-23(28-27-22)29-10-3-11-30(13-12-29)24(31)14-18-16-26-21-5-2-1-4-20(18)21/h1-2,4-9,15-16,26H,3,10-14H2,(H,27,28)
InChIKeyMUPUMIFOBMSCKF-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.49
Rot. Bonds4

About 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone

1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone (PubChem CID 91887608) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
PubChem CID91887608
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
SMILESO=C(Cc1c[nH]c2ccccc12)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C24H24ClN5O/c25-19-8-6-17(7-9-19)22-15-23(28-27-22)29-10-3-11-30(13-12-29)24(31)14-18-16-26-21-5-2-1-4-20(18)21/h1-2,4-9,15-16,26H,3,10-14H2,(H,27,28)
InChIKeyMUPUMIFOBMSCKF-UHFFFAOYSA-N
XLogP4.49
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
The IUPAC name of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone (CID 91887608) is 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
The canonical SMILES for 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone is O=C(Cc1c[nH]c2ccccc12)N1CCCN(c2cc(-c3ccc(Cl)cc3)[nH]n2)CC1.
What is the InChIKey of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
The InChIKey is MUPUMIFOBMSCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c25-19-8-6-17(7-9-19)22-15-23(28-27-22)29-10-3-11-30(13-12-29)24(31)14-18-16-26-21-5-2-1-4-20(18)21/h1-2,4-9,15-16,26H,3,10-14H2,(H,27,28).
What are the key properties of 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone?
1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone has a molecular weight of 433.94 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone is sourced from PubChem (CID 91887608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).