(3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C33H32Cl2N4O3 — CID 87092037

IUPAC(3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC#Cc1ccc(NC2CCN(C(C)=O)CC2)c([C@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H32Cl2N4O3/c1-3-20-7-10-28(36-24-11-13-39(14-12-24)19(2)40)25(15-20)31-33(26-9-8-23(35)17-29(26)37-32(33)42)27(18-30(41)38-31)21-5-4-6-22(34)16-21/h1,4-10,15,17,21,24,27,31,36H,11-14,16,18H2,2H3,(H,37,42)(H,38,41)/t21?,27-,31+,33-/m0/s1
InChIKeyQBKHXBYXJNWUIH-HFFXRZEMSA-N
MW603.55 g/mol
LogP5.51
Rot. Bonds4

About (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione

(3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 87092037) has the molecular formula C33H32Cl2N4O3 and a molecular weight of 603.55 g/mol. Its IUPAC name is (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name(3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID87092037
Molecular FormulaC33H32Cl2N4O3
Molecular Weight603.55 g/mol
Exact Mass602.19
IUPAC Name(3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC#Cc1ccc(NC2CCN(C(C)=O)CC2)c([C@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C33H32Cl2N4O3/c1-3-20-7-10-28(36-24-11-13-39(14-12-24)19(2)40)25(15-20)31-33(26-9-8-23(35)17-29(26)37-32(33)42)27(18-30(41)38-31)21-5-4-6-22(34)16-21/h1,4-10,15,17,21,24,27,31,36H,11-14,16,18H2,2H3,(H,37,42)(H,38,41)/t21?,27-,31+,33-/m0/s1
InChIKeyQBKHXBYXJNWUIH-HFFXRZEMSA-N
XLogP5.51
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.55
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione with MolForge

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Related Compounds

6'-[2-(1-acetylpiperidin-4-yl)oxy-5-ethynylphenyl]-6-chloro-4'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 74931510
(3R,6'R)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[2-(trifluoromethyl)phenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 70311908
(3R,3'R,6'S)-6-chloro-3'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[5-ethynyl-2-(1-methylpiperidin-4-yl)oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 173005103
tert-butyl 4-[[2-[(2'S,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]-4-iodophenoxy]methyl]piperidine-1-carboxylate
CID 173005087
methyl 4-[4-bromo-2-[(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2,6'-dioxospiro[1H-indole-3,3'-piperidine]-2'-yl]phenoxy]-3-chlorobenzoate
CID 66656473
(3R,6'S)-6'-[5-bromo-2-(4-methoxyphenoxy)phenyl]-6-chloro-4'-[(1S)-5-chlorocyclohexa-2,4-dien-1-yl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 173486976
(3R,4'S,6'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-(2,3-difluoro-6-propan-2-yloxyphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 67572966
4'-[2-(1-acetylpiperidin-4-yl)oxy-5-bromophenyl]-6-chloro-6'-(3-chlorophenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 77285149
4'-[2-(4-acetylpiperazin-1-yl)-5-chlorophenyl]-6-chloro-6'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 74928537
(3S,4'R,6'R)-6-chloro-6'-[5-ethynyl-2-[4-(2-hydroxyethoxy)phenoxy]phenyl]-4'-iodospiro[1H-indole-3,5'-piperidine]-2,2'-dione
CID 88914368
(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-2'-(5-fluoro-2-methylphenyl)-6'-(4-methylpiperazin-1-yl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one
CID 67574002
(2'R,3R,4'S)-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)-6'-[4-(1,1-dioxothian-4-yl)piperazin-1-yl]-2'-(5-fluoro-2-methylphenyl)spiro[1H-indole-3,3'-4,5-dihydro-2H-pyridine]-2-one
CID 67573596

Frequently Asked Questions

What is the IUPAC name of (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 87092037) is (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is C#Cc1ccc(NC2CCN(C(C)=O)CC2)c([C@H]2NC(=O)C[C@@H](C3C=CC=C(Cl)C3)[C@]23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is QBKHXBYXJNWUIH-HFFXRZEMSA-N. The full InChI is InChI=1S/C33H32Cl2N4O3/c1-3-20-7-10-28(36-24-11-13-39(14-12-24)19(2)40)25(15-20)31-33(26-9-8-23(35)17-29(26)37-32(33)42)27(18-30(41)38-31)21-5-4-6-22(34)16-21/h1,4-10,15,17,21,24,27,31,36H,11-14,16,18H2,2H3,(H,37,42)(H,38,41)/t21?,27-,31+,33-/m0/s1.
What are the key properties of (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
(3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 603.55 g/mol, XLogP of 5.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4'S,6'R)-6'-[2-[(1-acetylpiperidin-4-yl)amino]-5-ethynylphenyl]-6-chloro-4'-(5-chlorocyclohexa-2,4-dien-1-yl)spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 87092037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).