1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

C29H29ClFN5O3 — CID 130301934

IUPAC1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CC2CCCC2C1
InChIInChI=1S/C29H29ClFN5O3/c30-26-21(31)5-7-23-25(26)29(28(39)36(23)16-24(37)35-14-18-2-1-3-19(18)15-35)8-10-34(11-9-29)27(38)17-4-6-22-20(12-17)13-32-33-22/h4-7,12-13,18-19H,1-3,8-11,14-16H2,(H,32,33)
InChIKeyLTRBRYQFVVDUKH-UHFFFAOYSA-N
MW550.03 g/mol
LogP4.13
Rot. Bonds3

About 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one

1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301934) has the molecular formula C29H29ClFN5O3 and a molecular weight of 550.03 g/mol. Its IUPAC name is 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301934
Molecular FormulaC29H29ClFN5O3
Molecular Weight550.03 g/mol
Exact Mass549.19
IUPAC Name1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one
SMILESO=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CC2CCCC2C1
InChIInChI=1S/C29H29ClFN5O3/c30-26-21(31)5-7-23-25(26)29(28(39)36(23)16-24(37)35-14-18-2-1-3-19(18)15-35)8-10-34(11-9-29)27(38)17-4-6-22-20(12-17)13-32-33-22/h4-7,12-13,18-19H,1-3,8-11,14-16H2,(H,32,33)
InChIKeyLTRBRYQFVVDUKH-UHFFFAOYSA-N
XLogP4.13
TPSA89.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.03
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one with MolForge

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Related Compounds

2-[1'-(1~{H}-indazol-5-ylcarbonyl)-4-methyl-2-oxidanylidene-spiro[indole-3,4'-piperidine]-1-yl]-~{N}-[2,2,2-tris(fluoranyl)ethyl]ethanamide
CID 130301863
US9796741, cmp No. 1
CID 91844719
US10618897, Example 131
CID 130301861
US10618897, Example 41
CID 130301862
US10618897, Example 60
CID 130301873
US10618897, Example 164
CID 130301883
US10618897, Example 142
CID 130301905
US10618897, Example 99
CID 130301907
US10618897, Example 157
CID 130301916
US10618897, Example 94
CID 130301917
US10618897, Example 148
CID 130301923
US10618897, Example 141
CID 130301924

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one (CID 130301934) is 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is O=C(CN1C(=O)C2(CCN(C(=O)c3ccc4[nH]ncc4c3)CC2)c2c1ccc(F)c2Cl)N1CC2CCCC2C1.
What is the InChIKey of 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is LTRBRYQFVVDUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN5O3/c30-26-21(31)5-7-23-25(26)29(28(39)36(23)16-24(37)35-14-18-2-1-3-19(18)15-35)8-10-34(11-9-29)27(38)17-4-6-22-20(12-17)13-32-33-22/h4-7,12-13,18-19H,1-3,8-11,14-16H2,(H,32,33).
What are the key properties of 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one?
1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 550.03 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-oxoethyl]-4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).