3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

C21H27N5O — CID 138385015

IUPAC3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCn1cc(CN2CCCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cn1
InChIInChI=1S/C21H27N5O/c1-24-15-17(13-23-24)16-25-9-4-10-26(12-11-25)21(27)8-7-18-14-22-20-6-3-2-5-19(18)20/h2-3,5-6,13-15,22H,4,7-12,16H2,1H3
InChIKeyYTKTWHRVAMUVKP-UHFFFAOYSA-N
MW365.48 g/mol
LogP2.57
Rot. Bonds5

About 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one

3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 138385015) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID138385015
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC Name3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCn1cc(CN2CCCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cn1
InChIInChI=1S/C21H27N5O/c1-24-15-17(13-23-24)16-25-9-4-10-26(12-11-25)21(27)8-7-18-14-22-20-6-3-2-5-19(18)20/h2-3,5-6,13-15,22H,4,7-12,16H2,1H3
InChIKeyYTKTWHRVAMUVKP-UHFFFAOYSA-N
XLogP2.57
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
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1-[4-(furan-2-ylmethyl)piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
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N-[2-(1H-indol-3-yl)ethyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 60527895
1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 18115926
3-(3-fluorophenyl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one;formic acid
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1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
CID 17426212
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CID 95280536
1-[4-(1H-indol-3-ylmethyl)piperazin-1-yl]pentan-1-one
CID 110397461
2-(1H-indol-3-yl)-1-[4-[2-(1H-indol-3-yl)ethyl]piperazin-1-yl]ethanone
CID 110412445
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-4-(1H-indol-3-yl)butan-1-one
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1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(1H-indol-3-yl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one (CID 138385015) is 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is Cn1cc(CN2CCCN(C(=O)CCc3c[nH]c4ccccc34)CC2)cn1.
What is the InChIKey of 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YTKTWHRVAMUVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-24-15-17(13-23-24)16-25-9-4-10-26(12-11-25)21(27)8-7-18-14-22-20-6-3-2-5-19(18)20/h2-3,5-6,13-15,22H,4,7-12,16H2,1H3.
What are the key properties of 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one?
3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 365.48 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-1-[4-[(1-methylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 138385015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).