1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

C30H33N5O2 — CID 110201902

IUPAC1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(C(=O)Cc2c[nH]c3ccccc23)CCN1
InChIInChI=1S/C30H33N5O2/c36-29-20-28(24-7-2-1-3-8-24)35(22-23-11-13-31-14-12-23)17-6-16-34(18-15-32-29)30(37)19-25-21-33-27-10-5-4-9-26(25)27/h1-5,7-14,21,28,33H,6,15-20,22H2,(H,32,36)
InChIKeyOYXVEXLIXVXNNP-UHFFFAOYSA-N
MW495.63 g/mol
LogP4.09
Rot. Bonds5

About 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one

1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (PubChem CID 110201902) has the molecular formula C30H33N5O2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.

Molecular Properties

Compound Name1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
PubChem CID110201902
Molecular FormulaC30H33N5O2
Molecular Weight495.63 g/mol
Exact Mass495.26
IUPAC Name1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
SMILESO=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(C(=O)Cc2c[nH]c3ccccc23)CCN1
InChIInChI=1S/C30H33N5O2/c36-29-20-28(24-7-2-1-3-8-24)35(22-23-11-13-31-14-12-23)17-6-16-34(18-15-32-29)30(37)19-25-21-33-27-10-5-4-9-26(25)27/h1-5,7-14,21,28,33H,6,15-20,22H2,(H,32,36)
InChIKeyOYXVEXLIXVXNNP-UHFFFAOYSA-N
XLogP4.09
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.63
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one with MolForge

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Related Compounds

4-[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]benzonitrile
CID 110201897
ethyl 3-[[5-oxo-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecane-1-carbonyl]amino]propanoate
CID 110201970
1-(2,4-dimethoxybenzoyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201901
7-phenyl-8-(pyridin-4-ylmethyl)-1-pyridin-3-ylsulfonyl-1,4,8-triazacycloundecan-5-one
CID 110201976
2-(1H-indol-3-yl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226035
1-(2,3-dihydro-1H-inden-5-ylsulfonyl)-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201982
2-(1H-indol-3-yl)-N-[2-oxo-2-(4-oxo-2-phenyl-1,5-diazecan-1-yl)ethyl]acetamide
CID 110200203
1-[(2-ethoxyphenyl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201942
1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one
CID 110201957
3-[2-(azetidin-1-yl)-2-oxoethyl]-1H-quinolin-4-one
CID 166302710
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(1H-indol-3-yl)ethanone
CID 110806405
2-(1H-indol-3-yl)-1-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110815945

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The IUPAC name of 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one (CID 110201902) is 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one.
What is the SMILES notation for 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The canonical SMILES for 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is O=C1CC(c2ccccc2)N(Cc2ccncc2)CCCN(C(=O)Cc2c[nH]c3ccccc23)CCN1.
What is the InChIKey of 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
The InChIKey is OYXVEXLIXVXNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O2/c36-29-20-28(24-7-2-1-3-8-24)35(22-23-11-13-31-14-12-23)17-6-16-34(18-15-32-29)30(37)19-25-21-33-27-10-5-4-9-26(25)27/h1-5,7-14,21,28,33H,6,15-20,22H2,(H,32,36).
What are the key properties of 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one?
1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one has a molecular weight of 495.63 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-indol-3-yl)acetyl]-7-phenyl-8-(pyridin-4-ylmethyl)-1,4,8-triazacycloundecan-5-one is sourced from PubChem (CID 110201902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).