6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one

C29H30Cl2FN5O3 — CID 50940042

IUPAC6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)C(C)(C)N)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H30Cl2FN5O3/c1-15(23-19(30)6-7-20(32)24(23)31)40-22-13-17(14-35-25(22)33)16-4-5-18-21(12-16)36-26(38)29(18)8-10-37(11-9-29)27(39)28(2,3)34/h4-7,12-15H,8-11,34H2,1-3H3,(H2,33,35)(H,36,38)/t15-/m1/s1
InChIKeyWWDVNXFRHMWXDO-OAHLLOKOSA-N
MW586.50 g/mol
LogP5.47
Rot. Bonds5

About 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one

6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one (PubChem CID 50940042) has the molecular formula C29H30Cl2FN5O3 and a molecular weight of 586.50 g/mol. Its IUPAC name is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one
PubChem CID50940042
Molecular FormulaC29H30Cl2FN5O3
Molecular Weight586.50 g/mol
Exact Mass585.17
IUPAC Name6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one
SMILESC[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)C(C)(C)N)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C29H30Cl2FN5O3/c1-15(23-19(30)6-7-20(32)24(23)31)40-22-13-17(14-35-25(22)33)16-4-5-18-21(12-16)36-26(38)29(18)8-10-37(11-9-29)27(39)28(2,3)34/h4-7,12-15H,8-11,34H2,1-3H3,(H2,33,35)(H,36,38)/t15-/m1/s1
InChIKeyWWDVNXFRHMWXDO-OAHLLOKOSA-N
XLogP5.47
TPSA123.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.50
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one?
The IUPAC name of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one (CID 50940042) is 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one?
The canonical SMILES for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one is C[C@@H](Oc1cc(-c2ccc3c(c2)NC(=O)C32CCN(C(=O)C(C)(C)N)CC2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one?
The InChIKey is WWDVNXFRHMWXDO-OAHLLOKOSA-N. The full InChI is InChI=1S/C29H30Cl2FN5O3/c1-15(23-19(30)6-7-20(32)24(23)31)40-22-13-17(14-35-25(22)33)16-4-5-18-21(12-16)36-26(38)29(18)8-10-37(11-9-29)27(39)28(2,3)34/h4-7,12-15H,8-11,34H2,1-3H3,(H2,33,35)(H,36,38)/t15-/m1/s1.
What are the key properties of 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one?
6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one has a molecular weight of 586.50 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-1'-(2-amino-2-methylpropanoyl)spiro[1H-indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 50940042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).