1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone

C21H27N3O4 — CID 171911779

IUPAC1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC4(CC3)CC(O)CN(C(C)=O)C4)cc2c1
InChIInChI=1S/C21H27N3O4/c1-14(25)24-12-16(26)11-21(13-24)5-7-23(8-6-21)20(27)19-10-15-9-17(28-2)3-4-18(15)22-19/h3-4,9-10,16,22,26H,5-8,11-13H2,1-2H3
InChIKeyYKVIVFALOFTQNT-UHFFFAOYSA-N
MW385.46 g/mol
LogP2.01
Rot. Bonds2

About 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone

1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (PubChem CID 171911779) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
PubChem CID171911779
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
SMILESCOc1ccc2[nH]c(C(=O)N3CCC4(CC3)CC(O)CN(C(C)=O)C4)cc2c1
InChIInChI=1S/C21H27N3O4/c1-14(25)24-12-16(26)11-21(13-24)5-7-23(8-6-21)20(27)19-10-15-9-17(28-2)3-4-18(15)22-19/h3-4,9-10,16,22,26H,5-8,11-13H2,1-2H3
InChIKeyYKVIVFALOFTQNT-UHFFFAOYSA-N
XLogP2.01
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013228
2-[(3R,4S)-4-hydroxy-1-(5-methoxy-1H-indole-2-carbonyl)pyrrolidin-3-yl]acetic acid
CID 154567698
(3,4-dimethylphenyl)-[4-(5-methoxy-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 53013211
2-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-N-methyl-1H-indole-5-carboxamide
CID 71116278
1-[2-(4-methoxybenzoyl)-2,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97449095
(6-methoxy-1H-indol-2-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 4909282
(5-methoxy-1H-indol-2-yl)-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 67867873
1-[9-[6-(dimethylamino)pyridine-3-carbonyl]-4-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 171915691
3-(5-methoxy-1H-indole-2-carbonyl)-1a,2-dihydro-1H-cyclopropa[c]indol-7-one
CID 59962437
1-[4-hydroxy-9-[(4-methoxy-3-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-2-yl]ethanone
CID 176502214
[4-hydroxy-9-(4-methoxypyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]-pyridin-3-ylmethanone
CID 171907043
N-[(3S,4R)-1-(5-methoxy-1H-indole-2-carbonyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 72936224

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone (CID 171911779) is 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is COc1ccc2[nH]c(C(=O)N3CCC4(CC3)CC(O)CN(C(C)=O)C4)cc2c1.
What is the InChIKey of 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
The InChIKey is YKVIVFALOFTQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-14(25)24-12-16(26)11-21(13-24)5-7-23(8-6-21)20(27)19-10-15-9-17(28-2)3-4-18(15)22-19/h3-4,9-10,16,22,26H,5-8,11-13H2,1-2H3.
What are the key properties of 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone?
1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone has a molecular weight of 385.46 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-9-(5-methoxy-1H-indole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-2-yl]ethanone is sourced from PubChem (CID 171911779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).