9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one

C28H36N4O3 — CID 163304967

IUPAC9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESCOc1ccc2c(c1)c(C(=O)N1CCCCNC(c3ccccc3)CC(=O)NCCC1)c(C)n2C
InChIInChI=1S/C28H36N4O3/c1-20-27(23-18-22(35-3)12-13-25(23)31(20)2)28(34)32-16-8-7-14-29-24(21-10-5-4-6-11-21)19-26(33)30-15-9-17-32/h4-6,10-13,18,24,29H,7-9,14-17,19H2,1-3H3,(H,30,33)
InChIKeyRNDYQUZDNWQYQP-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.96
Rot. Bonds3

About 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one

9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one (PubChem CID 163304967) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one.

Molecular Properties

Compound Name9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
PubChem CID163304967
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
SMILESCOc1ccc2c(c1)c(C(=O)N1CCCCNC(c3ccccc3)CC(=O)NCCC1)c(C)n2C
InChIInChI=1S/C28H36N4O3/c1-20-27(23-18-22(35-3)12-13-25(23)31(20)2)28(34)32-16-8-7-14-29-24(21-10-5-4-6-11-21)19-26(33)30-15-9-17-32/h4-6,10-13,18,24,29H,7-9,14-17,19H2,1-3H3,(H,30,33)
InChIKeyRNDYQUZDNWQYQP-UHFFFAOYSA-N
XLogP3.96
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-3-(6-oxo-8-phenyl-1,5,9-triazacyclotridecane-1-carbonyl)quinolin-2-one
CID 163311645
4-phenyl-9-(pyridine-4-carbonyl)-1,5,9-triazacyclotridecan-2-one
CID 163310756
9-(2-methylpropanoyl)-4-phenyl-1,5,9-triazacyclotridecan-2-one
CID 163305485
9-(2-methylpropanoyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one
CID 163307610
2-phenyl-9-(1H-pyrrole-2-carbonyl)-1,5,9-triazacyclotridecan-4-one
CID 163317448
[4-(1-hydroxycyclopropyl)piperidin-1-yl]-(5-methoxy-1,2-dimethylindol-3-yl)methanone
CID 138386675
4-phenyl-1,5-diazecan-2-one
CID 101358017
2-(5-methoxy-1,2-dimethylindole-3-carbonyl)-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 56740207
(8S)-13-methanimidoyl-8-phenyl-1-(3-phenylprop-2-enoyl)-1,5,9,13-tetrazacycloheptadecan-6-one
CID 162873623
(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154564046
(5R)-2-(5-methoxy-1,2-dimethylindole-3-carbonyl)-9-methyl-6-oxa-2,9-diazaspiro[4.5]decan-8-one
CID 126446184
(1,2-dimethylindol-3-yl)-piperazin-1-ylmethanone
CID 82300062

Frequently Asked Questions

What is the IUPAC name of 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The IUPAC name of 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one (CID 163304967) is 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one.
What is the SMILES notation for 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The canonical SMILES for 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one is COc1ccc2c(c1)c(C(=O)N1CCCCNC(c3ccccc3)CC(=O)NCCC1)c(C)n2C.
What is the InChIKey of 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
The InChIKey is RNDYQUZDNWQYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-20-27(23-18-22(35-3)12-13-25(23)31(20)2)28(34)32-16-8-7-14-29-24(21-10-5-4-6-11-21)19-26(33)30-15-9-17-32/h4-6,10-13,18,24,29H,7-9,14-17,19H2,1-3H3,(H,30,33).
What are the key properties of 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one?
9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one has a molecular weight of 476.62 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-methoxy-1,2-dimethylindole-3-carbonyl)-2-phenyl-1,5,9-triazacyclotridecan-4-one is sourced from PubChem (CID 163304967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).