4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

C24H29N3O4 — CID 99784816

IUPAC4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CCCN(C[C@H](O)COc3cccc4[nH]ccc34)CC2=O)cc1
InChIInChI=1S/C24H29N3O4/c1-30-20-8-6-18(7-9-20)14-27-13-3-12-26(16-24(27)29)15-19(28)17-31-23-5-2-4-22-21(23)10-11-25-22/h2,4-11,19,25,28H,3,12-17H2,1H3/t19-/m0/s1
InChIKeyNRVFHTDZDFSOPV-IBGZPJMESA-N
MW423.51 g/mol
LogP2.65
Rot. Bonds8

About 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (PubChem CID 99784816) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
PubChem CID99784816
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Name4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
SMILESCOc1ccc(CN2CCCN(C[C@H](O)COc3cccc4[nH]ccc34)CC2=O)cc1
InChIInChI=1S/C24H29N3O4/c1-30-20-8-6-18(7-9-20)14-27-13-3-12-26(16-24(27)29)15-19(28)17-31-23-5-2-4-22-21(23)10-11-25-22/h2,4-11,19,25,28H,3,12-17H2,1H3/t19-/m0/s1
InChIKeyNRVFHTDZDFSOPV-IBGZPJMESA-N
XLogP2.65
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-4-(6-propan-2-yloxynaphthalen-2-yl)piperidin-4-ol
CID 67573754
1-[2-[2-(4-methoxyphenyl)ethyl]phenoxy]-3-piperidin-1-ylpropan-2-ol
CID 158523220
2-[4-[2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperazin-1-yl]benzoic acid
CID 19610469
(2S)-1-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]-3-(1H-indol-4-yloxy)propan-2-ol
CID 57214508
1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3-(1H-indol-4-yloxy)propan-2-ol
CID 167875689
1-(1H-indol-4-yloxy)-3-(4-methyltriazol-1-yl)propan-2-ol
CID 138020555
(2S)-1-(3,3-diphenylpyrrolidin-1-yl)-3-(1H-indol-4-yloxy)propan-2-ol;oxalic acid
CID 131719694
4-(4-bromophenyl)-1-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]piperidin-4-ol
CID 22867041
(2S)-1-(1H-indol-4-yloxy)-3-[(1S,3Z,6S)-9-(naphthalen-2-ylmethyl)-7,9-diazabicyclo[4.2.2]dec-3-en-7-yl]propan-2-ol
CID 24874806
4-(2-hydroxy-3-naphthalen-1-yloxypropyl)piperazin-2-one
CID 18081715
1-(1H-indol-4-yloxy)-3-[4-(5-methyl-1H-pyrazol-4-yl)piperidin-1-yl]propan-2-ol
CID 126807342
1-naphthalen-1-yloxy-3-piperidin-1-ylpropan-2-ol;hydrochloride
CID 14556459

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one (CID 99784816) is 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is COc1ccc(CN2CCCN(C[C@H](O)COc3cccc4[nH]ccc34)CC2=O)cc1.
What is the InChIKey of 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
The InChIKey is NRVFHTDZDFSOPV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O4/c1-30-20-8-6-18(7-9-20)14-27-13-3-12-26(16-24(27)29)15-19(28)17-31-23-5-2-4-22-21(23)10-11-25-22/h2,4-11,19,25,28H,3,12-17H2,1H3/t19-/m0/s1.
What are the key properties of 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one?
4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one has a molecular weight of 423.51 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one is sourced from PubChem (CID 99784816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).