4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one

C27H27ClFN5O4 — CID 130301905

IUPAC4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCOC1CCN(C(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c2ccc(F)c3Cl)C1
InChIInChI=1S/C27H27ClFN5O4/c1-38-18-6-9-33(14-18)22(35)15-34-21-5-3-19(29)24(28)23(21)27(26(34)37)7-10-32(11-8-27)25(36)16-2-4-20-17(12-16)13-30-31-20/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,30,31)
InChIKeyXZEZCNWDCTZOND-UHFFFAOYSA-N
MW540.00 g/mol
LogP3.12
Rot. Bonds4

About 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one

4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130301905) has the molecular formula C27H27ClFN5O4 and a molecular weight of 540.00 g/mol. Its IUPAC name is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130301905
Molecular FormulaC27H27ClFN5O4
Molecular Weight540.00 g/mol
Exact Mass539.17
IUPAC Name4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESCOC1CCN(C(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c2ccc(F)c3Cl)C1
InChIInChI=1S/C27H27ClFN5O4/c1-38-18-6-9-33(14-18)22(35)15-34-21-5-3-19(29)24(28)23(21)27(26(34)37)7-10-32(11-8-27)25(36)16-2-4-20-17(12-16)13-30-31-20/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,30,31)
InChIKeyXZEZCNWDCTZOND-UHFFFAOYSA-N
XLogP3.12
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

US9796741, cmp No. 1
CID 91844719
US10618897, Example 41
CID 130301862
US10618897, Example 60
CID 130301873
US10618897, Example 164
CID 130301883
US10618897, Example 157
CID 130301916
US10618897, Example 148
CID 130301923
US10618897, Example 141
CID 130301924
US10618897, Example 144
CID 130301934
US10618897, Example 37
CID 130301938
US10618897, Example 33
CID 130301939
US10618897, Example 42
CID 130301963
US10618897, Example 149
CID 130302004

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130301905) is 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one is COC1CCN(C(=O)CN2C(=O)C3(CCN(C(=O)c4ccc5[nH]ncc5c4)CC3)c3c2ccc(F)c3Cl)C1.
What is the InChIKey of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is XZEZCNWDCTZOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN5O4/c1-38-18-6-9-33(14-18)22(35)15-34-21-5-3-19(29)24(28)23(21)27(26(34)37)7-10-32(11-8-27)25(36)16-2-4-20-17(12-16)13-30-31-20/h2-5,12-13,18H,6-11,14-15H2,1H3,(H,30,31).
What are the key properties of 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one?
4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 540.00 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-fluoro-1'-(1H-indazole-5-carbonyl)-1-[2-(3-methoxypyrrolidin-1-yl)-2-oxoethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130301905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).