1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

C21H22Cl2F3N3O3 — CID 158840271

IUPAC1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F
InChIInChI=1S/C21H22Cl2F3N3O3/c1-12(21(24,25)26)32-19(31)28-7-4-20(5-8-28)3-2-6-29(20)18(30)17-10-13-9-14(22)15(23)11-16(13)27-17/h9-12,27H,2-8H2,1H3
InChIKeyLLJXIJOKMLSPLG-UHFFFAOYSA-N
MW492.33 g/mol
LogP5.63
Rot. Bonds2

About 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate

1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 158840271) has the molecular formula C21H22Cl2F3N3O3 and a molecular weight of 492.33 g/mol. Its IUPAC name is 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Name1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID158840271
Molecular FormulaC21H22Cl2F3N3O3
Molecular Weight492.33 g/mol
Exact Mass491.10
IUPAC Name1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F
InChIInChI=1S/C21H22Cl2F3N3O3/c1-12(21(24,25)26)32-19(31)28-7-4-20(5-8-28)3-2-6-29(20)18(30)17-10-13-9-14(22)15(23)11-16(13)27-17/h9-12,27H,2-8H2,1H3
InChIKeyLLJXIJOKMLSPLG-UHFFFAOYSA-N
XLogP5.63
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

Jnj-7777120
CID 4908365
ethyl 1-(5-chloro-1H-indole-2-carbonyl)piperidine-4-carboxylate
CID 4894334
(6-Chloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 9965450
(4,5-dichloro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 11066922
5,6-dichloro-N-(4-methylcyclohexyl)-1H-indole-2-carboxamide
CID 72711186
(5-chloro-1H-indol-2-yl)(4-ethylpiperazin-1-yl)methanone
CID 4973027
2-(6-Chloro-1-oxo-1,3,4,9-tetrahydro-beta-carbolin-2-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10432804
5-chloro-N-[2-[(1-formylpyrrolidin-3-yl)-methylamino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 44389051
5-chloro-N-[2-[cyclopentyl(3-propan-2-yloxypropyl)amino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 44389055
5-chloro-N-[2-[cyclopentyl(3-methoxypropyl)amino]-2-oxoethyl]-1H-indole-2-carboxamide
CID 44389107
N-(1-benzylpiperidin-4-yl)-3-(5,6-dichloro-1H-indol-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 44535927
3-(5,6-dichloro-1H-indol-2-yl)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide;2,2,2-trifluoroacetic acid
CID 44535929

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 158840271) is 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is CC(OC(=O)N1CCC2(CCCN2C(=O)c2cc3cc(Cl)c(Cl)cc3[nH]2)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is LLJXIJOKMLSPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2F3N3O3/c1-12(21(24,25)26)32-19(31)28-7-4-20(5-8-28)3-2-6-29(20)18(30)17-10-13-9-14(22)15(23)11-16(13)27-17/h9-12,27H,2-8H2,1H3.
What are the key properties of 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate?
1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 492.33 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoropropan-2-yl 1-(5,6-dichloro-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 158840271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).