(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

C30H31Cl2FN4O — CID 67574002

IUPAC(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
SMILESCc1ccc(F)cc1[C@H]1N=C(N2CCN(C)CC2)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H31Cl2FN4O/c1-18-6-8-22(33)16-23(18)28-30(24-9-7-21(32)15-26(24)34-29(30)38)25(19-4-3-5-20(31)14-19)17-27(35-28)37-12-10-36(2)11-13-37/h3-9,15-16,19,25,28H,10-14,17H2,1-2H3,(H,34,38)/t19?,25-,28+,30-/m0/s1
InChIKeyNNKYODKKBNLJLF-POHUZNJVSA-N
MW553.51 g/mol
LogP6.08
Rot. Bonds2

About (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

(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 (PubChem CID 67574002) has the molecular formula C30H31Cl2FN4O and a molecular weight of 553.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67574002
Molecular FormulaC30H31Cl2FN4O
Molecular Weight553.51 g/mol
Exact Mass552.19
IUPAC Name(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
SMILESCc1ccc(F)cc1[C@H]1N=C(N2CCN(C)CC2)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12
InChIInChI=1S/C30H31Cl2FN4O/c1-18-6-8-22(33)16-23(18)28-30(24-9-7-21(32)15-26(24)34-29(30)38)25(19-4-3-5-20(31)14-19)17-27(35-28)37-12-10-36(2)11-13-37/h3-9,15-16,19,25,28H,10-14,17H2,1-2H3,(H,34,38)/t19?,25-,28+,30-/m0/s1
InChIKeyNNKYODKKBNLJLF-POHUZNJVSA-N
XLogP6.08
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.51
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc(F)cc1[C@H]1N=C(N2CCN(C)CC2)C[C@@H](C2C=CC=C(Cl)C2)[C@]12C(=O)Nc1cc(Cl)ccc12.
What is the InChIKey of (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?
The InChIKey is NNKYODKKBNLJLF-POHUZNJVSA-N. The full InChI is InChI=1S/C30H31Cl2FN4O/c1-18-6-8-22(33)16-23(18)28-30(24-9-7-21(32)15-26(24)34-29(30)38)25(19-4-3-5-20(31)14-19)17-27(35-28)37-12-10-36(2)11-13-37/h3-9,15-16,19,25,28H,10-14,17H2,1-2H3,(H,34,38)/t19?,25-,28+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 553.51 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67574002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).