1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide

C31H29Cl3N4O4 — CID 67362142

IUPAC1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(Oc2ccc(Cl)cc2[C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)C1
InChIInChI=1S/C31H29Cl3N4O4/c1-2-35-29(40)18-10-11-38(16-18)42-26-9-7-20(33)13-22(26)28-31(23-8-6-21(34)14-25(23)36-30(31)41)24(15-27(39)37-28)17-4-3-5-19(32)12-17/h3-9,12-14,18,24,28H,2,10-11,15-16H2,1H3,(H,35,40)(H,36,41)(H,37,39)/t18?,24-,28+,31-/m0/s1
InChIKeyHCTTXOUBTZUZLK-LMVTYPLYSA-N
MW627.96 g/mol
LogP5.63
Rot. Bonds6

About 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide

1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide (PubChem CID 67362142) has the molecular formula C31H29Cl3N4O4 and a molecular weight of 627.96 g/mol. Its IUPAC name is 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide
PubChem CID67362142
Molecular FormulaC31H29Cl3N4O4
Molecular Weight627.96 g/mol
Exact Mass626.13
IUPAC Name1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide
SMILESCCNC(=O)C1CCN(Oc2ccc(Cl)cc2[C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)C1
InChIInChI=1S/C31H29Cl3N4O4/c1-2-35-29(40)18-10-11-38(16-18)42-26-9-7-20(33)13-22(26)28-31(23-8-6-21(34)14-25(23)36-30(31)41)24(15-27(39)37-28)17-4-3-5-19(32)12-17/h3-9,12-14,18,24,28H,2,10-11,15-16H2,1H3,(H,35,40)(H,36,41)(H,37,39)/t18?,24-,28+,31-/m0/s1
InChIKeyHCTTXOUBTZUZLK-LMVTYPLYSA-N
XLogP5.63
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.96
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide (CID 67362142) is 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide is CCNC(=O)C1CCN(Oc2ccc(Cl)cc2[C@H]2NC(=O)C[C@@H](c3cccc(Cl)c3)[C@]23C(=O)Nc2cc(Cl)ccc23)C1.
What is the InChIKey of 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide?
The InChIKey is HCTTXOUBTZUZLK-LMVTYPLYSA-N. The full InChI is InChI=1S/C31H29Cl3N4O4/c1-2-35-29(40)18-10-11-38(16-18)42-26-9-7-20(33)13-22(26)28-31(23-8-6-21(34)14-25(23)36-30(31)41)24(15-27(39)37-28)17-4-3-5-19(32)12-17/h3-9,12-14,18,24,28H,2,10-11,15-16H2,1H3,(H,35,40)(H,36,41)(H,37,39)/t18?,24-,28+,31-/m0/s1.
What are the key properties of 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide?
1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide has a molecular weight of 627.96 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-[(2'R,3R,4'S)-6-chloro-4'-(3-chlorophenyl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-N-ethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 67362142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).