7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C27H26ClFN4O4 — CID 91360777

IUPAC7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2C(=O)c2c(F)ccc3c2C(=O)OC32CCNCC2)CC1
InChIInChI=1S/C27H26ClFN4O4/c1-32-10-12-33(13-11-32)25(35)23-20(16-3-2-15(28)14-19(16)31-23)24(34)22-18(29)5-4-17-21(22)26(36)37-27(17)6-8-30-9-7-27/h2-5,14,30-31H,6-13H2,1H3
InChIKeyNNIJEWVLBTWNIJ-UHFFFAOYSA-N
MW524.98 g/mol
LogP3.33
Rot. Bonds3

About 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 91360777) has the molecular formula C27H26ClFN4O4 and a molecular weight of 524.98 g/mol. Its IUPAC name is 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID91360777
Molecular FormulaC27H26ClFN4O4
Molecular Weight524.98 g/mol
Exact Mass524.16
IUPAC Name7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESCN1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2C(=O)c2c(F)ccc3c2C(=O)OC32CCNCC2)CC1
InChIInChI=1S/C27H26ClFN4O4/c1-32-10-12-33(13-11-32)25(35)23-20(16-3-2-15(28)14-19(16)31-23)24(34)22-18(29)5-4-17-21(22)26(36)37-27(17)6-8-30-9-7-27/h2-5,14,30-31H,6-13H2,1H3
InChIKeyNNIJEWVLBTWNIJ-UHFFFAOYSA-N
XLogP3.33
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one with MolForge

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Related Compounds

1'-[6-chloro-2-(piperidine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952918
1'-[6-chloro-2-(morpholine-4-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952809
7-[6-chloro-1-[(5-methyl-1,2-oxazol-3-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 91412628
7-(6-chloro-1-pyridin-2-ylindole-3-carbonyl)-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 91346385
7-(piperidine-1-carbonyl)spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90952953
6-chloro-1'-methylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 67962414
7-[6-chloro-1-[2-(2,5-difluorophenyl)-2-oxoethyl]indole-3-carbonyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90741049
(5-chloro-2-fluorophenyl)-(3,9-diazaspiro[5.5]undecan-3-yl)methanone
CID 117044862
6-chloro-1-(6-chloro-1H-indole-3-carbonyl)spiro[3,1-benzoxazine-4,4'-piperidine]-2-one
CID 69178027
7-benzyl-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 90701563
6,7-dimethylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 91492916
(6-chloro-2-methyl-1H-indol-3-yl)-(4-ethylpiperazin-1-yl)methanone
CID 110849920

Frequently Asked Questions

What is the IUPAC name of 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 91360777) is 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is CN1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2C(=O)c2c(F)ccc3c2C(=O)OC32CCNCC2)CC1.
What is the InChIKey of 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is NNIJEWVLBTWNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O4/c1-32-10-12-33(13-11-32)25(35)23-20(16-3-2-15(28)14-19(16)31-23)24(34)22-18(29)5-4-17-21(22)26(36)37-27(17)6-8-30-9-7-27/h2-5,14,30-31H,6-13H2,1H3.
What are the key properties of 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 524.98 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-chloro-2-(4-methylpiperazine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 91360777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).