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

C25H27N5O2 — CID 91904719

IUPAC2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)Cc4c[nH]c5ccccc45)CC3)n[nH]2)cc1
InChIInChI=1S/C25H27N5O2/c1-32-20-9-7-18(8-10-20)23-16-24(28-27-23)29-11-4-12-30(14-13-29)25(31)15-19-17-26-22-6-3-2-5-21(19)22/h2-3,5-10,16-17,26H,4,11-15H2,1H3,(H,27,28)
InChIKeyZOANWWRRWGYPCA-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.85
Rot. Bonds5

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

2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone (PubChem CID 91904719) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone
PubChem CID91904719
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccc(-c2cc(N3CCCN(C(=O)Cc4c[nH]c5ccccc45)CC3)n[nH]2)cc1
InChIInChI=1S/C25H27N5O2/c1-32-20-9-7-18(8-10-20)23-16-24(28-27-23)29-11-4-12-30(14-13-29)25(31)15-19-17-26-22-6-3-2-5-21(19)22/h2-3,5-10,16-17,26H,4,11-15H2,1H3,(H,27,28)
InChIKeyZOANWWRRWGYPCA-UHFFFAOYSA-N
XLogP3.85
TPSA77.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]piperidine-3-carboxamide
CID 16114289
(3S)-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]piperidine-3-carboxamide
CID 23648245
3-(1,4-diazepan-1-ylmethyl)-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-2-carboxamide
CID 52933429
(R)-N-(1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-3-aminopropanamide
CID 16114515
(S)-N-((R)-1-(4-(4-methoxybenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-aminopropanamide
CID 23648237
(2S)-2-amino-N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]-3-phenylpropanamide
CID 23648239
N-[(1R)-2-(1H-indol-3-yl)-1-{4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}ethyl]cyclohexanecarboxamide
CID 23648259
N-[(1R)-2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,5-dihydro-1,2,4-triazol-3-yl]ethyl]piperidine-4-carboxamide
CID 44436850
(2R)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-N-(1H-pyrazolo[4,5-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 168299729
2-(4-methoxyphenyl)-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]ethanone
CID 53320947
N-[(4-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-indole-3-carboxamide
CID 57394244
(2~{R},4~{R})-4-fluoranyl-1-[1-(4-methoxyphenyl)cyclohexyl]carbonyl-~{N}-(1~{H}-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-carboxamide
CID 142504056

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone (CID 91904719) is 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone is COc1ccc(-c2cc(N3CCCN(C(=O)Cc4c[nH]c5ccccc45)CC3)n[nH]2)cc1.
What is the InChIKey of 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZOANWWRRWGYPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-32-20-9-7-18(8-10-20)23-16-24(28-27-23)29-11-4-12-30(14-13-29)25(31)15-19-17-26-22-6-3-2-5-21(19)22/h2-3,5-10,16-17,26H,4,11-15H2,1H3,(H,27,28).
What are the key properties of 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone?
2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 429.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-3-yl)-1-[4-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 91904719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).