5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one

C27H29ClFN5O2 — CID 67199170

IUPAC5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C27H29ClFN5O2/c1-3-36-25-20(5-4-10-30-25)27(21-15-22(28)23(29)16-24(21)32-26(27)35)31-17-18-6-8-19(9-7-18)34-13-11-33(2)12-14-34/h4-10,15-16,31H,3,11-14,17H2,1-2H3,(H,32,35)
InChIKeyDNNZWUHZAHRMET-UHFFFAOYSA-N
MW510.01 g/mol
LogP4.01
Rot. Bonds7

About 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one

5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one (PubChem CID 67199170) has the molecular formula C27H29ClFN5O2 and a molecular weight of 510.01 g/mol. Its IUPAC name is 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one.

Molecular Properties

Compound Name5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one
PubChem CID67199170
Molecular FormulaC27H29ClFN5O2
Molecular Weight510.01 g/mol
Exact Mass509.20
IUPAC Name5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one
SMILESCCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)Nc2cc(F)c(Cl)cc21
InChIInChI=1S/C27H29ClFN5O2/c1-3-36-25-20(5-4-10-30-25)27(21-15-22(28)23(29)16-24(21)32-26(27)35)31-17-18-6-8-19(9-7-18)34-13-11-33(2)12-14-34/h4-10,15-16,31H,3,11-14,17H2,1-2H3,(H,32,35)
InChIKeyDNNZWUHZAHRMET-UHFFFAOYSA-N
XLogP4.01
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.01
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one?
The IUPAC name of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one (CID 67199170) is 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one.
What is the SMILES notation for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one?
The canonical SMILES for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one is CCOc1ncccc1C1(NCc2ccc(N3CCN(C)CC3)cc2)C(=O)Nc2cc(F)c(Cl)cc21.
What is the InChIKey of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one?
The InChIKey is DNNZWUHZAHRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN5O2/c1-3-36-25-20(5-4-10-30-25)27(21-15-22(28)23(29)16-24(21)32-26(27)35)31-17-18-6-8-19(9-7-18)34-13-11-33(2)12-14-34/h4-10,15-16,31H,3,11-14,17H2,1-2H3,(H,32,35).
What are the key properties of 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one?
5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one has a molecular weight of 510.01 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-ethoxy-3-pyridinyl)-6-fluoro-3-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1H-indol-2-one is sourced from PubChem (CID 67199170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).